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COc1cccc(NC(=O)/C=C/c2ccc(Cl)cc2)c1
COc1cccc(NC(=O)/C=C/c2ccc(Cl)cc2)c1
Optimized 10
COc1cccc(NC(=O)C(=O)Nc2ccc(Cl)cc2)c1
C15H13ClN2O3
MolWeight304.73
TPSA67.43
logP2.93
QED0.86
SAscore1.58
Similarity0.61
COc1cccc(NC(=O)/C=C/c2ccc(Cl)cc2)c1C1CC1
C19H18ClNO2
MolWeight327.81
TPSA38.33
logP4.88
QED0.8
SAscore2.06
Similarity0.61
COc1cccc(NC(=O)/C=C/C2=CC=C(Cl)S2=O)c1
C14H12ClNO3S
MolWeight309.77
TPSA55.4
logP2.92
QED0.87
SAscore3.47
Similarity0.59
COc1cccc(NC(=O)N[C@H](C)Cc2ccc(Cl)cc2)c1
C17H19ClN2O2
MolWeight318.8
TPSA50.36
logP4.1
QED0.87
SAscore2.14
Similarity0.59
COC1=CC=CC(NC(=O)/C=C/c2ccc(Cl)cc2)=CS1
C16H14ClNO2S
MolWeight319.81
TPSA38.33
logP4.1
QED0.85
SAscore3.13
Similarity0.58
C=C(NC(=O)/C=C/c1ccc(Cl)cc1)c1cccc(F)c1
C17H13ClFNO
MolWeight301.75
TPSA29.1
logP4.28
QED0.84
SAscore2.17
Similarity0.57
COc1cccc(NC(=O)/C=C/c2ccccc2-c2ccco2)c1
C20H17NO3
MolWeight319.36
TPSA51.47
logP4.61
QED0.7
SAscore2.05
Similarity0.55
CCOc1ccc(NC(=O)/C=C/c2ccc(Cl)cc2)nc1OC
C17H17ClN2O3
MolWeight332.79
TPSA60.45
logP3.79
QED0.82
SAscore2.14
Similarity0.54
COc1cccc(NC(=O)[CH]CC(=O)Nc2ccccc2Cl)c1
C17H16ClN2O3
MolWeight331.78
TPSA67.43
logP3.52
QED0.85
SAscore2.17
Similarity0.51
Cc1cccc(NC(=O)CCc2ccc(Cl)cc2)c1Cl
C16H15Cl2NO
MolWeight308.21
TPSA29.1
logP4.87
QED0.86
SAscore1.7
Similarity0.38
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)287.75
???
Molecular Refractivity (MR)82.11
???
Volume254
???
Density1.133
???
pKa3.419
???
Check Acidbase
???
nHA2
???
nHD1
???
nRot4
???
nRing2
???
MaxRing6
???
nHet4
???
fChar0
???
nRig14
???
Flexibility0.286
???
Stereo Centers0
???
TPSA38.33
???
logS-5.287
???
logP4.001
???
Medicinal Chemistry
QED0.863
???
SAscore1.661
???
SCscore2.286
???
Fsp30.062
???
NPscore-1.186
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule3 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.583
???
MDCK Permeability3.8e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB100.000%
???
VD1.282
???
BBB Penetration++
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor+++
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor++
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor+
???
CYP3A4 substrate-
???
Excretion
CL1.331
???
T1/20.879
???
Toxicity
hERG Blockers++
???
H-HT+
???
DILI+++
???
AMES Toxicity+++
???
FDAMDD---
???
Skin Sensitization--
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors2.467
???
IGC502.224
???
LC50FM5.163
???
LC50DM8.986
???
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 Rule1 alert(s)
???
NonGenotoxic Carcinogenicity Rule2 alert(s)
???
Skin Sensitization Rule6 alert(s)
???
Aquatic Toxicity Rule3 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule3 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???