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Cc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl
Cc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl
Optimized 10
Cc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1C(=O)O
C15H12ClNO4
MolWeight305.05
TPSA86.63
logP4.27
QED0.8
SAscore2.06
Similarity0.73
Cc1ccc(Cl)c(NC(=O)c2ccccc2Cl)c1Cl
C14H10Cl3NO
MolWeight312.98
TPSA29.1
logP4.96
QED0.81
SAscore1.78
Similarity0.65
Cc1ccc(Cl)c(Nc2ccccc2C(=O)N2CCOCC2C)c1Cl
C19H20Cl2N2O2
MolWeight378.09
TPSA41.57
logP4.22
QED0.82
SAscore2.74
Similarity0.63
Cc1ccc(Cl)c(Nc2ccccc2CNC(=O)[C@@H]2CC2=O)c1Cl
C18H16Cl2N2O2
MolWeight362.06
TPSA58.2
logP3.95
QED0.78
SAscore2.82
Similarity0.59
Cc1ccc(Cl)c(Nc2ccccc2NC(=O)c2cccc3c2C(=O)N3)c1Cl
C21H15Cl2N3O2
MolWeight411.05
TPSA70.23
logP5.59
QED0.5
SAscore2.36
Similarity0.54
Cc1ccc(Cl)c(N[C@H](CO)c2ccccc2)c1Cl
C15H15Cl2NO
MolWeight295.05
TPSA32.26
logP4.54
QED0.87
SAscore2.53
Similarity0.52
Cc1ccc(Cl)c(Nc2ccccc2NS(=O)(=O)c2cccn2C)c1Cl
C18H17Cl2N3O2S
MolWeight409.04
TPSA63.13
logP4.9
QED0.61
SAscore2.58
Similarity0.51
Cc1ccc(Cl)c(NC(=O)Nc2ccccc2CNC(=O)CCO)c1Cl
C18H19Cl2N3O3
MolWeight395.08
TPSA90.46
logP3.4
QED0.6
SAscore2.22
Similarity0.51
Cc1ccc(Cl)c(Nc2cccc3c2CCC3)c1C(=O)O
C17H16ClNO2
MolWeight301.09
TPSA49.33
logP5.02
QED0.87
SAscore2.27
Similarity0.5
Cc1ccc(Cl)c(N[C@@H]2c3ccccc3C[C@H]2C=O)c1Cl
C17H15Cl2NO
MolWeight319.05
TPSA29.1
logP4.82
QED0.82
SAscore3.37
Similarity0.5
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)296.15
???
Molecular Refractivity (MR)77.883
???
Volume240
???
Density1.234
???
pKa3.855
???
Check Acidacid
???
nHA2
???
nHD2
???
nRot3
???
nRing2
???
MaxRing6
???
nHet5
???
fChar0
???
nRig13
???
Flexibility0.231
???
Stereo Centers0
???
TPSA49.33
???
logS-5.289
???
logP4.744
???
Medicinal Chemistry
QED0.859
???
SAscore1.915
???
SCscore2.387
???
Fsp30.071
???
NPscore-0.981
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.52
???
MDCK Permeability4.3e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB90.147%
???
VD0.561
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor-
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor++
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate-
???
Excretion
CL1.238
???
T1/20.584
???
Toxicity
hERG Blockers++
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation+
???
Environmental Toxicity
Bioconcentration Factors2.323
???
IGC501.289
???
LC50FM5.337
???
LC50DM8.453
???
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 Rule2 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???