BackBack |Pangu Molecule Optimizer
O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl
O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl
Optimized 10
O=C(O)Cc1ccccc1Nc1c(F)cccc1Cl
C14H11ClFNO2
MolWeight279.05
TPSA49.33
logP3.85
QED0.89
SAscore1.91
Similarity0.8
O=C(O)Cc1ccccc1Nc1c(Cl)cccc1-c1ccccc1Cl
C20H15Cl2NO2
MolWeight371.05
TPSA49.33
logP6.27
QED0.57
SAscore2.03
Similarity0.7
O=C(O)Cc1ccccc1NS(=O)(=O)c1c(Cl)cccc1Cl
C14H11Cl2NO4S
MolWeight358.98
TPSA83.47
logP3.04
QED0.86
SAscore2.01
Similarity0.69
O=C(O)Cc1ccccc1N[CH]CCC(=O)Nc1c(Cl)cccc1Cl
C18H17Cl2N2O3
MolWeight379.06
TPSA78.43
logP3.64
QED0.58
SAscore2.47
Similarity0.66
O=C(O)Cc1ccccc1Nc1c(Cl)cccc1C1(Cl)C=CNC1
C18H16Cl2N2O2
MolWeight362.06
TPSA61.36
logP3.98
QED0.69
SAscore3.46
Similarity0.66
O=C(O)Cc1ccccc1Nc1c(Cl)cccc1-c1ccsc1
C18H14ClNO2S
MolWeight343.04
TPSA49.33
logP5.42
QED0.65
SAscore2.23
Similarity0.65
O=C(O)Cc1ccccc1Nc1c(Cl)cccc1-c1cccs1
C18H14ClNO2S
MolWeight343.04
TPSA49.33
logP5.1
QED0.65
SAscore2.15
Similarity0.65
O=C(O)Cc1ccccc1Nc1ncccc1Cl
C13H11ClN2O2
MolWeight262.05
TPSA62.22
logP3.33
QED0.89
SAscore1.96
Similarity0.65
O=C(O)Cc1ccccc1Nc1c(Cl)cccc1-n1cc(Cl)ccc1=O
C19H14Cl2N2O3
MolWeight388.04
TPSA71.33
logP4.4
QED0.67
SAscore2.4
Similarity0.64
O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Nc1c(Cl)cccc1C(=O)O
C21H16Cl2N2O4
MolWeight430.05
TPSA98.66
logP5.54
QED0.38
SAscore2.33
Similarity0.63
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)296.15
???
Molecular Refractivity (MR)77.526
???
Volume242
???
Density1.224
???
pKa3.897
???
Check Acidacid
???
nHA2
???
nHD2
???
nRot4
???
nRing2
???
MaxRing6
???
nHet5
???
fChar0
???
nRig13
???
Flexibility0.308
???
Stereo Centers0
???
TPSA49.33
???
logS-4.772
???
logP4.364
???
Medicinal Chemistry
QED0.881
???
SAscore1.869
???
SCscore2.326
???
Fsp30.071
???
NPscore-0.873
???
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 Permeability1.395
???
MDCK Permeability4.3e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB98.354%
???
VD0.456
???
BBB Penetration++
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor++
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate+++
???
Excretion
CL1.507
???
T1/20.536
???
Toxicity
hERG Blockers+++
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD--
???
Skin Sensitization---
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation+
???
Environmental Toxicity
Bioconcentration Factors1.747
???
IGC501.637
???
LC50FM4.819
???
LC50DM8.556
???
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---
???