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C1CCCCCCCCCCCCCC1
C1CCCCCCCCCCCCCC1
Optimized 10
C1CCCCCCCCCCCCCCCCC1
C18H36
MolWeight252.49
TPSA0.0
logP7.02
QED0.43
SAscore1.0
Similarity0.83
O=C1CCCCCCCCCCCCCCCCCCN1
C19H37NO
MolWeight295.51
TPSA29.1
logP5.75
QED0.61
SAscore2.22
Similarity0.7
CCN1CCCCCCCCCCCCCCCC1
C18H37N
MolWeight267.5
TPSA3.24
logP5.78
QED0.58
SAscore1.9
Similarity0.68
C1CCCCCCCCCCCOCCCCCCCCCC1
C22H44O
MolWeight324.59
TPSA9.23
logP7.82
QED0.44
SAscore1.64
Similarity0.65
C1CCCCCCC(N2CCCCCC2)CCCCCC1
C20H39N
MolWeight293.54
TPSA3.24
logP6.32
QED0.55
SAscore2.03
Similarity0.61
NC(=O)CC1CCCCCCCCCCCCCCC1
C18H35NO
MolWeight281.48
TPSA43.09
logP5.34
QED0.73
SAscore2.24
Similarity0.61
C1=CC2CCCCCCCCCCCCCCCC2C1
C20H36
MolWeight276.51
TPSA0.0
logP7.04
QED0.42
SAscore3.31
Similarity0.59
C1CCCCCCCC(NC2CCCC2)CCCCCCC1
C21H41N
MolWeight307.57
TPSA12.03
logP6.75
QED0.59
SAscore1.93
Similarity0.59
OCC1CCCCCCCCCCCCCCO1
C16H32O2
MolWeight256.43
TPSA29.46
logP4.45
QED0.75
SAscore2.77
Similarity0.58
N[C@@H]1CCC12CCCCCCCCCCCCCC2
C18H35N
MolWeight265.48
TPSA26.02
logP5.57
QED0.61
SAscore3.56
Similarity0.58
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)210.4
???
Molecular Refractivity (MR)69.255
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Volume249
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Density0.845
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pKa6.664
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Check Acidbase
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nHA0
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nHD0
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nRot0
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nRing1
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MaxRing15
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nHet0
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fChar0
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nRig15
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Flexibility0.0
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Stereo Centers0
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TPSA0.0
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logS-7.716
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logP5.852
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Medicinal Chemistry
QED0.47
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SAscore1.0
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SCscore1.435
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Fsp31.0
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NPscore-0.016
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Lipinski RuleRejected
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Pfizer RuleRejected
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GSK RuleRejected
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Golden TriangleAccepted
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PAINS0 alert(s)
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ALARM NMR Rule0 alert(s)
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BMS Rule0 alert(s)
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Chelator Rule0 alert(s)
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Absorption
Caco-2 Permeability1.626
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MDCK Permeability-6.5e-06
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Pgp-inhibitor-
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Pgp-substrate-
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HIA+++
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F20%-
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F30%-
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Distribution
PPB85.058%
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VD16.106
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BBB Penetration---
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Fu0.000%
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Metabolism
CYP1A2 inhibitor-
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CYP1A2 substrate---
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CYP2C9 inhibitor-
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CYP2C9 substrate+++
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CYP3A4 inhibitor---
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CYP3A4 substrate---
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Excretion
CL2.24
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T1/20.323
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Toxicity
hERG Blockers---
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H-HT--
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DILI+++
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AMES Toxicity+++
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FDAMDD--
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Skin Sensitization+
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Carcinogencity-
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Eye Corrosion+++
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Eye Irritation+++
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Environmental Toxicity
Bioconcentration Factors3.796
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IGC502.259
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LC50FM5.945
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LC50DM8.913
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Tox21 Pathway
NR-AR---
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NR-AR-LBD---
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NR-AhR---
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NR-Aromatase---
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NR-ER---
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NR-ER-LBD---
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NR-PPAR-gamma---
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SR-ARE---
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SR-ATAD5---
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SR-HSE---
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SR-MMP--
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SR-p53---
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Toxicophore Rules
Acute Toxicity Rule0 alert(s)
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Genotoxic Carcinogenicity Rule0 alert(s)
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NonGenotoxic Carcinogenicity Rule0 alert(s)
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Skin Sensitization Rule0 alert(s)
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Aquatic Toxicity Rule0 alert(s)
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NonBiodegradable Rule0 alert(s)
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SureChEMBL Rule0 alert(s)
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FAF-Drugs4 Rule0 alert(s)
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Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???