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CC(=O)c1ccc2c(c1)N(CC(C)N(C)C)c1ccccc1S2
CC(=O)c1ccc2c(c1)N(CC(C)N(C)C)c1ccccc1S2
Optimized 10
CC(=O)c1ccc2c(c1)N(CC(C)N(C)C)c1ccccc1S(=O)(=O)S2
C19H22N2O3S2
MolWeight390.11
TPSA57.69
logP2.91
QED0.59
SAscore3.38
Similarity0.73
CC(=O)c1ccc2c(c1)N(CC(=O)N(C)C)c1ccccc1S2
C18H18N2O2S
MolWeight326.11
TPSA40.62
logP2.97
QED0.81
SAscore2.25
Similarity0.73
CC(=O)c1ccc2c(c1)N(CC(C)N(C)C)c1ccccc1O2
C19H22N2O2
MolWeight310.17
TPSA32.78
logP3.59
QED0.8
SAscore2.74
Similarity0.71
CC(=O)c1ccc2c(c1)N(CC(C)N(C)C)c1ccccc1SC=CC=C2
C23H26N2OS
MolWeight378.18
TPSA23.55
logP3.69
QED0.65
SAscore3.78
Similarity0.69
CC(=O)c1ccc2c(c1)N(CC(C)N(C)C)c1ccccc1N=C2
C20H23N3O
MolWeight321.18
TPSA35.91
logP3.42
QED0.8
SAscore3.1
Similarity0.68
CC(=O)c1ccc2c(c1)N(CC(C)N(C)C)c1ccccc1N(C)C(=O)CS2
C22H27N3O2S
MolWeight397.18
TPSA43.86
logP3.68
QED0.73
SAscore3.45
Similarity0.68
CC(=O)c1ccc2c(c1)N(CC(C)N(C)C)c1ccccc1Sc1cccc3c1C2C3
C27H28N2OS
MolWeight428.19
TPSA23.55
logP5.09
QED0.47
SAscore3.9
Similarity0.67
CC(=O)c1ccc2c(c1)N(CC(C)N1CN(C)CC1=O)c1ccccc1S2
C21H23N3O2S
MolWeight381.15
TPSA43.86
logP3.12
QED0.76
SAscore3.27
Similarity0.65
CC(=O)c1ccc2c(c1)N(CC(C)N(C)C)c1ccccc1S(=O)(=O)N2
C19H23N3O3S
MolWeight373.15
TPSA69.72
logP2.15
QED0.83
SAscore3.2
Similarity0.65
CC(=O)c1ccc2c(c1)N(COCCCN(C)C)c1ccccc1C(C)(C)S2
C23H30N2O2S
MolWeight398.2
TPSA32.78
logP4.58
QED0.47
SAscore2.73
Similarity0.51
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)326.46
???
Molecular Refractivity (MR)97.166
???
Volume302
???
Density1.081
???
pKa6.813
???
Check Acidbase
???
nHA4
???
nHD0
???
nRot4
???
nRing3
???
MaxRing14
???
nHet4
???
fChar0
???
nRig17
???
Flexibility0.235
???
Stereo Centers1
???
TPSA23.55
???
logS-4.705
???
logP4.442
???
Medicinal Chemistry
QED0.775
???
SAscore2.799
???
SCscore3.228
???
Fsp30.316
???
NPscore-1.072
???
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 Permeability1.521
???
MDCK Permeability8.0e-06
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB87.151%
???
VD17.797
???
BBB Penetration+++
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor+++
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor-
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor-
???
CYP3A4 substrate+++
???
Excretion
CL1.669
???
T1/20.136
???
Toxicity
hERG Blockers+++
???
H-HT-
???
DILI---
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization-
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.928
???
IGC501.427
???
LC50FM6.116
???
LC50DM8.867
???
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 Rule1 alert(s)
???
Genotoxic Carcinogenicity Rule1 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule1 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???