BackBack |Pangu Molecule Optimizer
Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
Optimized 10
Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)nc1
C17H14Cl3N3O
MolWeight381.02
TPSA39.94
logP4.36
QED0.59
SAscore2.99
Similarity0.75
O=C1COCCN1c1cc(Cl)ccc1C(Cn1ccnc1)OCc1ccc(Cl)cc1
C22H21Cl2N3O3
MolWeight445.1
TPSA56.59
logP4.16
QED0.54
SAscore3.14
Similarity0.68
Clc1ccc(COc2cc(Cl)ccc2C(Cn2ccnc2)OCc2ccc(Cl)cc2)cc1
C25H21Cl3N2O2
MolWeight486.07
TPSA36.28
logP7.17
QED0.25
SAscore2.8
Similarity0.67
Clc1ccc(COC(CN2Cc3cc(Cl)ccc32)Cn2ccnc2)cc1
C20H19Cl2N3O
MolWeight387.09
TPSA30.29
logP4.12
QED0.58
SAscore2.98
Similarity0.65
OC(=Nc1ccc(Cl)cc1)C(Cn1ccnc1)OCc1ccc(Cl)cc1Cl
C19H16Cl3N3O2
MolWeight423.03
TPSA59.64
logP4.4
QED0.39
SAscore3.21
Similarity0.62
O=S(=O)([O-])c1cnc(C(Cn2ccnc2)OCc2ccc(Cl)cc2)c(Cl)c1
C17H14Cl2N3O4S-
MolWeight426.01
TPSA97.14
logP2.85
QED0.54
SAscore3.44
Similarity0.61
O=S1C=CC=C1C(Cn1ccnc1)OCc1ccc(Cl)cc1
C16H15ClN2O2S
MolWeight334.05
TPSA44.12
logP2.57
QED0.81
SAscore3.94
Similarity0.6
Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)c3c2CCO3)c(Cl)c1
C20H17Cl3N2O2
MolWeight422.04
TPSA36.28
logP4.76
QED0.51
SAscore3.26
Similarity0.58
Clc1ccc(COC(COc2ccc(Cl)cc2-c2nn[nH]n2)Cn2ccnc2)cc1
C20H18Cl2N6O2
MolWeight444.09
TPSA90.74
logP4.0
QED0.42
SAscore3.06
Similarity0.57
C=CC(Cn1ccnc1)OCc1ccc(Cl)cc1Cl
C14H14Cl2N2O
MolWeight296.05
TPSA27.05
logP3.48
QED0.75
SAscore3.07
Similarity0.48
Total 288644 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)381.69
???
Molecular Refractivity (MR)97.671
???
Volume311
???
Density1.227
???
pKa5.204
???
Check Acidbase
???
nHA3
???
nHD0
???
nRot6
???
nRing3
???
MaxRing6
???
nHet6
???
fChar0
???
nRig17
???
Flexibility0.353
???
Stereo Centers1
???
TPSA27.05
???
logS-5.627
???
logP5.801
???
Medicinal Chemistry
QED0.539
???
SAscore2.716
???
SCscore3.621
???
Fsp30.167
???
NPscore-0.916
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.276
???
MDCK Permeability1.4e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%---
???
Distribution
PPB96.496%
???
VD8.276
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor+++
???
CYP1A2 substrate++
???
CYP2C9 inhibitor+++
???
CYP2C9 substrate---
???
CYP3A4 inhibitor+++
???
CYP3A4 substrate+
???
Excretion
CL0.877
???
T1/20.211
???
Toxicity
hERG Blockers+++
???
H-HT--
???
DILI---
???
AMES Toxicity---
???
FDAMDD-
???
Skin Sensitization-
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors2.605
???
IGC502.185
???
LC50FM6.766
???
LC50DM8.065
???
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 Rule1 alert(s)
???
Skin Sensitization Rule0 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule2 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???