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CCCCC
CCCCC
Optimized 10
CCCCCCCCCCCC
C12H26
MolWeight170.2
TPSA0.0
logP6.28
QED0.43
SAscore1.17
Similarity0.34
CCCCCCCCCCCC1CCCOC1C
C17H34O
MolWeight254.26
TPSA9.23
logP6.88
QED0.45
SAscore2.92
Similarity0.16
CCCCCCCCCCCCC1CCOCOC1
C17H34O2
MolWeight270.26
TPSA18.46
logP6.68
QED0.47
SAscore2.69
Similarity0.13
CCCCCCCCCCCCCCCOC1[CH]CO1
C18H35O2
MolWeight283.26
TPSA18.46
logP7.17
QED0.36
SAscore2.95
Similarity0.13
CCCCCCCCCCCCCCCCC1CCCCCN1C
C23H47N
MolWeight337.37
TPSA3.24
logP8.93
QED0.28
SAscore2.49
Similarity0.12
CCCCCCCCCCCCCCCOC1[CH]CCC1
C20H39O
MolWeight295.3
TPSA9.23
logP8.42
QED0.3
SAscore2.94
Similarity0.12
CCCCCCCCCCCCCCCCCCCC1NO1
C20H41NO
MolWeight311.32
TPSA34.47
logP8.33
QED0.22
SAscore2.7
Similarity0.12
CCCCCCCCCCCCCCCCCCCC1CN=NN(C)C1=O
C23H45N3O
MolWeight379.36
TPSA45.03
logP8.0
QED0.23
SAscore3.19
Similarity0.11
CCCCCCCCCCCCCCCCCCCCOC([O-])C1CC1
C24H47O2-
MolWeight367.36
TPSA32.29
logP8.2
QED0.16
SAscore2.91
Similarity0.1
CCCCCCCCCCCCCCCCCCCCCCC1CN=NN1
C24H49N3
MolWeight379.39
TPSA36.75
logP9.25
QED0.2
SAscore3.0
Similarity0.09
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)72.15
???
Molecular Refractivity (MR)25.199
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Volume95
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Density0.759
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pKa9.337
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Check Acidbase
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nHA0
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nHD0
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nRot2
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nRing0
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MaxRing0
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nHet0
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fChar0
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nRig0
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Flexibility???
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Stereo Centers0
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TPSA0.0
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logS-3.299
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logP2.197
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Medicinal Chemistry
QED0.469
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SAscore1.7
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SCscore1.304
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Fsp31.0
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NPscore0.097
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Lipinski RuleAccepted
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Pfizer RuleRejected
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GSK RuleAccepted
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Golden TriangleRejected
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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 Permeability1.595
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MDCK Permeability-3.7e-05
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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
PPB44.770%
???
VD1.442
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BBB Penetration+++
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Fu43.284%
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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
CL1.724
???
T1/20.348
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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 Factors1.393
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IGC50-0.086
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LC50FM3.134
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LC50DM9.419
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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---
???
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---
???