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NC(=O)Cc1cccc(C(=O)c2ccccc2)c1N
NC(=O)Cc1cccc(C(=O)c2ccccc2)c1N
Optimized 10
NC(=O)Cc1cccc(C(=O)c2ccccc2)c1C(N)C(=O)O
C17H16N2O4
MolWeight312.11
TPSA123.48
logP0.19
QED0.69
SAscore2.72
Similarity0.71
NC(=O)Cc1cccc(C(=O)c2ccccc2)c1C1(N)C=CC1
C19H18N2O2
MolWeight306.14
TPSA86.18
logP1.78
QED0.65
SAscore3.05
Similarity0.7
NC(=O)Cc1cccc(C(=O)c2ccccc2)c1-c1cccc(N)c1
C21H18N2O2
MolWeight330.14
TPSA86.18
logP2.58
QED0.56
SAscore2.1
Similarity0.65
NC(=O)Cc1cccc(C(=O)c2ccccc2)c1-c1nn[nH]n1
C16H13N5O2
MolWeight307.11
TPSA114.62
logP0.84
QED0.69
SAscore2.38
Similarity0.65
NC(=O)Cc1cccc(C(=O)c2ccccc2)c1[C@@H]1CCOC1
C19H19NO3
MolWeight309.14
TPSA69.39
logP2.25
QED0.86
SAscore2.79
Similarity0.65
C[C@@H](C1=CCC1)c1c(CC(N)=O)cccc1C(=O)c1ccccc1
C21H21NO2
MolWeight319.16
TPSA60.16
logP3.85
QED0.65
SAscore3.0
Similarity0.64
NC(=O)Cc1cccc(C(=O)c2ccccc2)n1
C14H12N2O2
MolWeight240.09
TPSA73.05
logP0.8
QED0.82
SAscore1.94
Similarity0.62
NC(=O)Cc1cccc(C(=O)N2C[C@H](N)CC2C(=O)c2ccccc2)c1N
C20H22N4O3
MolWeight366.17
TPSA132.51
logP0.33
QED0.53
SAscore3.21
Similarity0.62
NC(=O)Cc1cccc(C(=O)c2cccc(-c3ccccc3)c2N)c1C(N)=O
C22H19N3O3
MolWeight373.14
TPSA129.27
logP1.86
QED0.45
SAscore2.31
Similarity0.54
NC(=O)Cc1cc(-c2ccccc2)cc(N)c1C(=O)C(=O)O
C16H14N2O4
MolWeight298.1
TPSA123.48
logP0.97
QED0.43
SAscore2.33
Similarity0.45
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)254.29
???
Molecular Refractivity (MR)73.627
???
Volume233
???
Density1.091
???
pKa6.595
???
Check Acidbase
???
nHA3
???
nHD2
???
nRot4
???
nRing2
???
MaxRing6
???
nHet4
???
fChar0
???
nRig14
???
Flexibility0.286
???
Stereo Centers0
???
TPSA86.18
???
logS-2.633
???
logP1.528
???
Medicinal Chemistry
QED0.64
???
SAscore1.913
???
SCscore2.551
???
Fsp30.067
???
NPscore-0.54
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS1 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.929
???
MDCK Permeability3.4e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB58.086%
???
VD1.759
???
BBB Penetration++
???
Fu36.543%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor--
???
CYP2C9 substrate--
???
CYP3A4 inhibitor---
???
CYP3A4 substrate+
???
Excretion
CL0.776
???
T1/20.33
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI---
???
AMES Toxicity---
???
FDAMDD-
???
Skin Sensitization-
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors1.178
???
IGC500.141
???
LC50FM4.343
???
LC50DM8.559
???
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 Rule0 alert(s)
???
Skin Sensitization Rule3 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---
???