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P=C1CC(C[Cl:1])C1.Sc1cccc(C[Cl:1])c1
P=C1CC(C[Cl:1])C1.Sc1cccc(C[Cl:1])c1
Optimized 10
Sc1cc(S)c([SH]=C2CC(CCl)C2)c(CCl)c1
C12H14Cl2S3
MolWeight325.35
TPSA0.0
logP4.65
QED0.4
SAscore4.6
Similarity0.39
Sc1cccc(C=PC2CC(CCl)CC2S)c1
C13H16ClPS2
MolWeight302.83
TPSA0.0
logP4.39
QED0.46
SAscore5.21
Similarity0.38
O=C1CC(CCl)CC(O)C1PCc1cccc(Cl)c1
C14H17Cl2O2P
MolWeight319.17
TPSA37.3
logP3.47
QED0.68
SAscore4.47
Similarity0.37
ClCc1cccc(Br)c1P=C1CCC(CCl)C1
C13H14BrCl2P
MolWeight352.04
TPSA0.0
logP4.97
QED0.53
SAscore4.26
Similarity0.36
SCc1cccc(Cl)c1PCC1CC(CCl)C1
C13H17Cl2PS
MolWeight307.23
TPSA0.0
logP4.34
QED0.47
SAscore4.11
Similarity0.32
N=C1CC(CCl)CC(F)(F)C1Sc1cccc(Cl)c1
C13H13Cl2F2NS
MolWeight324.22
TPSA23.85
logP5.11
QED0.77
SAscore4.14
Similarity0.32
COc1cccc(CCl)c1SC1CC=C(CCl)C1
C14H16Cl2OS
MolWeight303.25
TPSA9.23
logP4.85
QED0.57
SAscore3.72
Similarity0.31
CCC1CC(=O)NC(=Nc2c(Cl)cccc2CCl)C1
C14H16Cl2N2O
MolWeight299.2
TPSA41.46
logP4.04
QED0.84
SAscore3.7
Similarity0.3
O=C1CC(=Pc2ccccc2CCl)C[C@@H](Cl)C1
C13H13Cl2OP
MolWeight287.13
TPSA17.07
logP3.53
QED0.6
SAscore4.27
Similarity0.28
O=C1CC(CCl)CN(C(=O)c2cccc(C(F)F)c2)CN1
C14H15ClF2N2O2
MolWeight316.74
TPSA49.41
logP2.4
QED0.87
SAscore3.27
Similarity0.28
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)293.2
???
Molecular Refractivity (MR)80.017
???
Volume175
???
Density1.675
???
pKa8.081
???
Check Acidbase
???
nHA1
???
nHD1
???
nRot2
???
nRing2
???
MaxRing6
???
nHet4
???
fChar0
???
nRig11
???
Flexibility0.182
???
Stereo Centers0
???
TPSA0.0
???
logS-5.189
???
logP4.665
???
Medicinal Chemistry
QED0.457
???
SAscore3.489
???
SCscore2.819
???
Fsp30.417
???
NPscore-0.317
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule2 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.521
???
MDCK Permeability8.8e-06
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB100.000%
???
VD7.737
???
BBB Penetration---
???
Fu27.840%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate++
???
CYP2C9 inhibitor--
???
CYP2C9 substrate++
???
CYP3A4 inhibitor-
???
CYP3A4 substrate---
???
Excretion
CL1.484
???
T1/20.018
???
Toxicity
hERG Blockers--
???
H-HT+
???
DILI--
???
AMES Toxicity+++
???
FDAMDD+++
???
Skin Sensitization+++
???
Carcinogencity-
???
Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors2.51
???
IGC501.519
???
LC50FM6.07
???
LC50DM8.77
???
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 Rule5 alert(s)
???
NonGenotoxic Carcinogenicity Rule1 alert(s)
???
Skin Sensitization Rule4 alert(s)
???
Aquatic Toxicity Rule2 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule3 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor-
???