BackBack |Pangu Molecule Optimizer
Nc1sc2c(c1C(=O)c1ccc(Cl)cc1)CCCC2
Nc1sc2c(c1C(=O)c1ccc(Cl)cc1)CCCC2
Optimized 10
CN1Cc2c(sc(N)c2C(=O)c2ccc(Cl)cc2)CCCC1=O
C17H17ClN2O2S
MolWeight348.07
TPSA63.4
logP2.96
QED0.84
SAscore2.49
Similarity0.71
Nc1sc2c(c1C(=O)c1ccc(Cl)cc1)CCCN2
C14H13ClN2OS
MolWeight292.04
TPSA55.12
logP3.25
QED0.83
SAscore2.62
Similarity0.69
CS(=O)(=O)c1ccc(C(=O)c2c(N)sc3c2CCCCC3)cc1
C17H19NO3S2
MolWeight349.08
TPSA77.23
logP2.61
QED0.68
SAscore2.23
Similarity0.69
CC(C)(C)OC(=O)N1CCc2sc(N)c(C(=O)c3ccc(Cl)cc3)c2CC1
C20H23ClN2O3S
MolWeight406.11
TPSA72.63
logP4.2
QED0.74
SAscore2.34
Similarity0.6
Nc1sc2c(c1C(=O)c1ccc(N3CCCCC3)cc1)CC2
C18H20N2OS
MolWeight312.13
TPSA46.33
logP3.68
QED0.88
SAscore2.22
Similarity0.59
Nc1sc2c(c1C(=O)c1ccc(Cl)cc1)CCCC2Nc1sc2c(c1N)CCCC2
C23H24ClN3OS2
MolWeight457.1
TPSA81.14
logP5.9
QED0.41
SAscore3.39
Similarity0.59
Nc1sc2c(c1C(=O)c1ccc(Cl)cc1)CCCC21CCS(=O)(=O)C1
C18H18ClNO3S2
MolWeight395.04
TPSA77.23
logP3.37
QED0.79
SAscore3.9
Similarity0.57
Nc1sc2c(c1C(=O)c1ccc(Cl)cc1)CCCC2NC(=O)C1CCC1
C20H21ClN2O2S
MolWeight388.1
TPSA72.19
logP4.12
QED0.76
SAscore2.97
Similarity0.57
Nc1sc2c(c1C(=O)c1ccc(Cl)cc1)CCC(=O)N2CC1CCCC1
C20H21ClN2O2S
MolWeight388.1
TPSA63.4
logP4.27
QED0.77
SAscore2.68
Similarity0.56
Nc1sc2c(c1C(=O)c1ccc(Cl)cc1-c1nn[nH]n1)CCCC2
C16H14ClN5OS
MolWeight359.06
TPSA97.55
logP3.16
QED0.7
SAscore2.66
Similarity0.56
Total 319558 visits to this website since August 23rd, 2021
©2021 Huaweicloud.com 版权所有免责声明数据来源声明
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)291.8
???
Molecular Refractivity (MR)80.258
???
Volume247
???
Density1.181
???
pKa4.477
???
Check Acidbase
???
nHA3
???
nHD1
???
nRot2
???
nRing3
???
MaxRing9
???
nHet4
???
fChar0
???
nRig17
???
Flexibility0.118
???
Stereo Centers0
???
TPSA43.09
???
logS-5.198
???
logP4.094
???
Medicinal Chemistry
QED0.847
???
SAscore2.105
???
SCscore2.639
???
Fsp30.267
???
NPscore-1.411
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS1 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.455
???
MDCK Permeability3.8e-05
???
Pgp-inhibitor+
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB100.000%
???
VD2.488
???
BBB Penetration+
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor+++
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor+++
???
CYP2C9 substrate+
???
CYP3A4 inhibitor++
???
CYP3A4 substrate++
???
Excretion
CL1.482
???
T1/20.171
???
Toxicity
hERG Blockers--
???
H-HT+
???
DILI-
???
AMES Toxicity---
???
FDAMDD--
???
Skin Sensitization--
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors2.351
???
IGC501.642
???
LC50FM5.046
???
LC50DM9.091
???
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 Rule5 alert(s)
???
NonGenotoxic Carcinogenicity Rule1 alert(s)
???
Skin Sensitization Rule3 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???