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Cc1ccc(Cc2csc(C)c2)cc1
Cc1ccc(Cc2csc(C)c2)cc1
Optimized 10
CC/C=C(\Cc1csc(C)c1)Nc1ccc(C)cc1
C17H21NS
MolWeight271.43
TPSA12.03
logP5.31
QED0.78
SAscore2.59
Similarity0.54
CCS(=O)(=O)c1cccc(Cc2ccc(C)cc2)c1
C16H18O2S
MolWeight274.38
TPSA34.14
logP3.38
QED0.86
SAscore1.76
Similarity0.48
Cc1ccc(CC(=O)Oc2ccsc2C)cc1
C14H14O2S
MolWeight246.33
TPSA26.3
logP3.51
QED0.78
SAscore2.14
Similarity0.47
Cc1ccc(Cc2csc(C)c2-c2ccccc2)cc1
C19H18S
MolWeight278.42
TPSA0.0
logP5.62
QED0.58
SAscore1.95
Similarity0.46
CCC(=O)Nc1cc(Cc2ccc(C)cc2)sc1C
C16H19NOS
MolWeight273.4
TPSA29.1
logP4.3
QED0.88
SAscore2.12
Similarity0.45
Cc1ccc(CC(C)Cc2csc(C)c2)c(Cl)c1
C16H19ClS
MolWeight278.85
TPSA0.0
logP5.44
QED0.7
SAscore2.86
Similarity0.45
CC1=CCC([CH]Cc2ccc(C)cc2)C(C)=C1
C17H21
MolWeight225.36
TPSA0.0
logP4.65
QED0.7
SAscore3.45
Similarity0.42
Cc1ccc(Cc2nc3ccccc3n2C)cc1
C16H16N2
MolWeight236.32
TPSA17.82
logP3.47
QED0.67
SAscore1.72
Similarity0.42
CCn1cccccncc1Cc1ccc(C)cc1
C17H20N2
MolWeight252.36
TPSA17.82
logP3.93
QED0.81
SAscore2.4
Similarity0.38
CCOc1ccc(Cc2c(C)cc(C)n2C)cc1
C16H21NO
MolWeight243.35
TPSA14.16
logP3.63
QED0.8
SAscore2.1
Similarity0.36
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)202.32
???
Molecular Refractivity (MR)63.041
???
Volume195
???
Density1.038
???
pKa6.622
???
Check Acidbase
???
nHA1
???
nHD0
???
nRot2
???
nRing2
???
MaxRing6
???
nHet1
???
fChar0
???
nRig11
???
Flexibility0.182
???
Stereo Centers0
???
TPSA0.0
???
logS-4.413
???
logP3.956
???
Medicinal Chemistry
QED0.691
???
SAscore1.956
???
SCscore2.719
???
Fsp30.231
???
NPscore-0.925
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.629
???
MDCK Permeability-2.7e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%-
???
F30%-
???
Distribution
PPB100.000%
???
VD6.542
???
BBB Penetration++
???
Fu13.342%
???
Metabolism
CYP1A2 inhibitor++
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor+
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate++
???
Excretion
CL2.309
???
T1/20.319
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization+
???
Carcinogencity+
???
Eye Corrosion++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors2.763
???
IGC501.629
???
LC50FM5.403
???
LC50DM10.04
???
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 Rule0 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???