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C1CC(C2CC2)C1
C1CC(C2CC2)C1
Optimized 10
C1CC1C1CCC2(CC1)CS2
C10H16S
MolWeight168.31
TPSA0.0
logP3.07
QED0.54
SAscore3.58
Similarity0.47
C1CC(C2CCNC(C3CCC3)CC2)C1
C14H25N
MolWeight207.36
TPSA12.03
logP3.35
QED0.73
SAscore3.1
Similarity0.44
NC1CC[C@H](C2CCCC(C3CC3)C2)C1
C14H25N
MolWeight207.36
TPSA26.02
logP3.33
QED0.74
SAscore3.47
Similarity0.41
CCCCCN1CCCC(C2CC2)CC1
C14H27N
MolWeight209.38
TPSA3.24
logP3.69
QED0.62
SAscore2.29
Similarity0.41
C1CCC(N2CC(C3CCC3)C2)CC1
C13H23N
MolWeight193.33
TPSA3.24
logP3.05
QED0.65
SAscore2.11
Similarity0.4
O=C1CC(C2CCC2)CCC1C1(O)CCC1
C14H22O2
MolWeight222.33
TPSA37.3
logP2.69
QED0.78
SAscore3.35
Similarity0.4
NC(=O)C1(C2CC2)CCC(C2CCC2)CC1
C14H23NO
MolWeight221.34
TPSA43.09
logP2.86
QED0.78
SAscore2.64
Similarity0.4
CC(=O)NCC1CCC(C2CCCC2)C1
C13H23NO
MolWeight209.33
TPSA29.1
logP2.73
QED0.76
SAscore2.86
Similarity0.38
CCC1(O)CC(N2CCC(C3CCC3)CC2)C1
C15H27NO
MolWeight237.39
TPSA23.47
logP2.8
QED0.82
SAscore2.6
Similarity0.38
OCCN1CCC(C2CCCCC2)CC1
C13H25NO
MolWeight211.35
TPSA23.47
logP2.27
QED0.77
SAscore2.02
Similarity0.37
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)96.17
???
Molecular Refractivity (MR)30.065
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Volume112
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Density0.859
???
pKa8.896
???
Check Acidbase
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nHA0
???
nHD0
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nRot1
???
nRing2
???
MaxRing4
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nHet0
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fChar0
???
nRig7
???
Flexibility0.143
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Stereo Centers0
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TPSA0.0
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logS-2.13
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logP2.197
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Medicinal Chemistry
QED0.469
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SAscore1.837
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SCscore2.55
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Fsp31.0
???
NPscore0.743
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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 Permeability1.669
???
MDCK Permeability-3.3e-05
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Pgp-inhibitor---
???
Pgp-substrate---
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HIA+++
???
F20%+++
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F30%+++
???
Distribution
PPB44.544%
???
VD3.749
???
BBB Penetration+++
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Fu48.013%
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Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
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CYP2C9 inhibitor---
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CYP2C9 substrate++
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CYP3A4 inhibitor---
???
CYP3A4 substrate--
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Excretion
CL1.501
???
T1/20.037
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Toxicity
hERG Blockers---
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H-HT+
???
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 Factors2.068
???
IGC500.17
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LC50FM2.792
???
LC50DM8.781
???
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---
???
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---
???