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Cc1ccccc1-c1ccc2c(=O)[nH]c3cc(C(C)(C)O)ccc3n12
Cc1ccccc1-c1ccc2c(=O)[nH]c3cc(C(C)(C)O)ccc3n12
Optimized 10
Cc1ccccc1-c1ccc2c(=O)[nH]c3cc(C4(O)CCC4)ccc3n12
C22H20N2O2
MolWeight344.41
TPSA57.5
logP4.13
QED0.57
SAscore2.7
Similarity0.67
Cc1cccc(=O)n1-c1ccc2c(=O)[nH]c3cc(C(C)(C)O)ccc3n12
C20H19N3O3
MolWeight349.39
TPSA79.5
logP2.47
QED0.58
SAscore2.95
Similarity0.65
COC(=O)c1ccc(-c2ccc3c(=O)[nH]c4cc(C(C)(C)O)ccc4n23)o1
C20H18N2O5
MolWeight366.37
TPSA96.94
logP3.06
QED0.54
SAscore2.86
Similarity0.63
Cc1ccccc1-c1ccc2c(c1)[nH]c1c(C(C)(C)O)ccc(=O)n12
C21H20N2O2
MolWeight332.4
TPSA57.5
logP3.98
QED0.58
SAscore2.61
Similarity0.63
Cc1ccccc1-c1ccc2c(=O)[nH]c3cc(C(C)(C)O)cn3c2c1
C21H20N2O2
MolWeight332.4
TPSA57.5
logP3.98
QED0.58
SAscore2.68
Similarity0.56
COc1ccccc1-c1ccc(-c2ccc3c(=O)[nH]c4cc(C)ccc4n23)[nH]1
C23H19N3O2
MolWeight369.42
TPSA62.29
logP4.76
QED0.48
SAscore2.68
Similarity0.54
CC(C)(O)c1ccc2c(=O)[nH]c3cc(C(F)(F)F)ccc3n2c1=O
C16H13F3N2O3
MolWeight338.29
TPSA74.57
logP2.39
QED0.67
SAscore2.77
Similarity0.51
Cc1ccccc1-c1cc(=O)n2c(C(C)(C)O)ccc2c(O)c1C
C20H21NO3
MolWeight323.39
TPSA61.94
logP3.52
QED0.76
SAscore2.77
Similarity0.5
Cc1ccccc1-c1cccc(=O)n2c(ccc1C)c(=O)[nH]c1ccccc12
C24H20N2O2
MolWeight368.44
TPSA54.34
logP4.55
QED0.54
SAscore2.67
Similarity0.5
Cc1ccccc1NC(=O)c1ccc2c(C(C)(C)O)cccc(=O)n12
C20H20N2O3
MolWeight336.39
TPSA70.81
logP3.09
QED0.77
SAscore2.46
Similarity0.45
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)332.4
???
Molecular Refractivity (MR)100.942
???
Volume303
???
Density1.097
???
pKa6.77
???
Check Acidbase
???
nHA3
???
nHD2
???
nRot2
???
nRing4
???
MaxRing13
???
nHet4
???
fChar0
???
nRig22
???
Flexibility0.091
???
Stereo Centers0
???
TPSA57.5
???
logS-5.096
???
logP3.984
???
Medicinal Chemistry
QED0.583
???
SAscore2.612
???
SCscore3.883
???
Fsp30.19
???
NPscore-0.308
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.256
???
MDCK Permeability1.2e-06
???
Pgp-inhibitor---
???
Pgp-substrate--
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB100.000%
???
VD1.691
???
BBB Penetration--
???
Fu16.901%
???
Metabolism
CYP1A2 inhibitor++
???
CYP1A2 substrate++
???
CYP2C9 inhibitor+
???
CYP2C9 substrate++
???
CYP3A4 inhibitor++
???
CYP3A4 substrate---
???
Excretion
CL0.784
???
T1/20.038
???
Toxicity
hERG Blockers+++
???
H-HT-
???
DILI+++
???
AMES Toxicity--
???
FDAMDD+++
???
Skin Sensitization+
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation++
???
Environmental Toxicity
Bioconcentration Factors1.729
???
IGC501.769
???
LC50FM6.097
???
LC50DM8.968
???
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 Rule3 alert(s)
???
NonGenotoxic Carcinogenicity Rule1 alert(s)
???
Skin Sensitization Rule0 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???