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N=C(Cc1c[nH]c2ccccc12)C(=O)O
N=C(Cc1c[nH]c2ccccc12)C(=O)O
Optimized 10
C[C@H]1CC1C(=O)C(=N)Cc1c[nH]c2ccccc12
C15H16N2O
MolWeight240.13
TPSA56.71
logP2.7
QED0.79
SAscore3.36
Similarity0.67
N=C(Cc1c[nH]c2ccccc12)c1ccc(C(=O)O)o1
C15H12N2O3
MolWeight268.08
TPSA90.08
logP2.44
QED0.63
SAscore2.53
Similarity0.6
N=C(Cc1c[nH]c2ccccc12)C(=O)Oc1cc[nH]c1
C15H13N3O2
MolWeight267.1
TPSA81.73
logP2.55
QED0.5
SAscore2.92
Similarity0.59
N=C(CC1=CC=C(F)C(Cc2c[nH]c3ccccc23)=CS1)C(=O)O
C18H15FN2O2S
MolWeight342.08
TPSA76.94
logP4.12
QED0.7
SAscore3.48
Similarity0.57
N=C(Cc1c[nH]c2ccccc12)C(C(=O)O)c1ccc[nH]1
C16H15N3O2
MolWeight281.12
TPSA92.73
logP2.6
QED0.54
SAscore3.29
Similarity0.57
N=C(Cc1c[nH]c2ccccc12)C(=O)ON[C@H](CC(=O)O)C1CC1
C17H19N3O4
MolWeight329.14
TPSA115.27
logP2.24
QED0.44
SAscore3.44
Similarity0.56
N=C(Cc1c[nH]c2ccccc12)C(=O)ON=C(O)N1CC2CC1C2
C17H18N4O3
MolWeight326.14
TPSA101.77
logP2.02
QED0.35
SAscore3.97
Similarity0.55
N=C(Cc1c[nH]c2ccccc12)OC(=O)[C@H]1CCNC1
C15H17N3O2
MolWeight271.13
TPSA77.97
logP0.89
QED0.45
SAscore3.2
Similarity0.54
CCC1(NOC(=O)C(=N)Cc2c[nH]c3ccccc23)CC(=O)C1
C17H19N3O3
MolWeight313.14
TPSA95.04
logP1.96
QED0.56
SAscore3.28
Similarity0.54
Cn1ccc(C(=NOC(=O)C(=N)Cc2c[nH]c3ccccc23)C(=O)O)c1
C18H16N4O4
MolWeight352.12
TPSA120.53
logP2.32
QED0.36
SAscore3.15
Similarity0.53
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)202.21
???
Molecular Refractivity (MR)57.365
???
Volume180
???
Density1.123
???
pKa7.046
???
Check Acidacid
???
nHA2
???
nHD3
???
nRot3
???
nRing2
???
MaxRing9
???
nHet4
???
fChar0
???
nRig12
???
Flexibility0.25
???
Stereo Centers0
???
TPSA76.94
???
logS-2.586
???
logP1.815
???
Medicinal Chemistry
QED0.664
???
SAscore2.372
???
SCscore2.015
???
Fsp30.091
???
NPscore0.097
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.032
???
MDCK Permeability-1.1e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB55.451%
???
VD1.394
???
BBB Penetration-
???
Fu43.103%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL1.642
???
T1/20.188
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI---
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization-
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation+
???
Environmental Toxicity
Bioconcentration Factors-0.325
???
IGC500.156
???
LC50FM3.885
???
LC50DM9.857
???
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 Rule1 alert(s)
???
FAF-Drugs4 Rule3 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???