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CCCCc1ccc(O)cc1O
CCCCc1ccc(O)cc1O
Optimized 10
CCCCc1ccc(O)cc1-c1cnc(O)s1
C13H15NO2S
MolWeight249.33
TPSA53.35
logP3.56
QED0.87
SAscore2.73
Similarity0.56
CCCCc1ccc(O)cc1-c1cccnc1O
C15H17NO2
MolWeight243.31
TPSA53.35
logP3.5
QED0.86
SAscore2.38
Similarity0.53
CCCCc1ccc(O)cc1Oc1ccccc1O
C16H18O3
MolWeight258.32
TPSA49.69
logP4.23
QED0.84
SAscore1.96
Similarity0.53
CCCCc1ccc(O)cc1CCC(=O)OC
C14H20O3
MolWeight236.31
TPSA46.53
logP2.84
QED0.77
SAscore2.02
Similarity0.51
CCCCc1ccc(O)cc1[C@H]1CCCN1C
C15H23NO
MolWeight233.35
TPSA23.47
logP3.5
QED0.86
SAscore2.73
Similarity0.5
CCCCc1ccc(O)cc1C1CCOC1=O
C14H18O3
MolWeight234.29
TPSA46.53
logP2.77
QED0.81
SAscore2.93
Similarity0.5
CCCCCCc1ccc(O)cc1C1CC(O)C1
C16H24O2
MolWeight248.37
TPSA40.46
logP3.75
QED0.75
SAscore2.26
Similarity0.48
CCCCCc1ccc(O)cc1N1CCC[C@@H]1O
C15H23NO2
MolWeight249.35
TPSA43.7
logP3.04
QED0.79
SAscore2.85
Similarity0.47
CCCCC1=CC=C(O)c2ccc(O)cc2C1O
C15H18O3
MolWeight246.31
TPSA60.69
logP3.46
QED0.77
SAscore3.45
Similarity0.46
CCCCCCc1ccc(O)cc1C(=O)N1CCN1
C15H22N2O2
MolWeight262.35
TPSA52.57
logP2.48
QED0.77
SAscore2.56
Similarity0.43
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)166.22
???
Molecular Refractivity (MR)48.384
???
Volume166
???
Density1.001
???
pKa7.619
???
Check Acidbase
???
nHA2
???
nHD2
???
nRot3
???
nRing1
???
MaxRing6
???
nHet2
???
fChar0
???
nRig6
???
Flexibility0.5
???
Stereo Centers0
???
TPSA40.46
???
logS-1.942
???
logP2.44
???
Medicinal Chemistry
QED0.724
???
SAscore1.876
???
SCscore2.47
???
Fsp30.4
???
NPscore0.864
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.362
???
MDCK Permeability-1.9e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB100.000%
???
VD1.54
???
BBB Penetration+
???
Fu26.821%
???
Metabolism
CYP1A2 inhibitor-
???
CYP1A2 substrate++
???
CYP2C9 inhibitor--
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate--
???
Excretion
CL1.8
???
T1/20.917
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization+
???
Carcinogencity-
???
Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors1.118
???
IGC500.898
???
LC50FM4.378
???
LC50DM9.586
???
Tox21 Pathway
NR-AR---
???
NR-AR-LBD---
???
NR-AhR--
???
NR-Aromatase---
???
NR-ER--
???
NR-ER-LBD---
???
NR-PPAR-gamma---
???
SR-ARE--
???
SR-ATAD5---
???
SR-HSE--
???
SR-MMP+
???
SR-p53---
???
Toxicophore Rules
Acute Toxicity Rule0 alert(s)
???
Genotoxic Carcinogenicity Rule0 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule3 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???