BackBack |Pangu Molecule Optimizer
Cc1n[nH]c2ccc(-c3nnc(C)n3Cc3ccc(Cl)cc3)cc12
Cc1n[nH]c2ccc(-c3nnc(C)n3Cc3ccc(Cl)cc3)cc12
Optimized 10
Cc1nc2ccc(-c3nnc(C)n3Cc3ccc(Cl)cc3)cc2[nH]1
C18H16ClN5
MolWeight337.81
TPSA59.39
logP4.14
QED0.61
SAscore2.24
Similarity0.72
Cc1ncc(-c2nnc(C)n2Cc2ccc(Cl)cc2)cc1CC(=O)O
C18H17ClN4O2
MolWeight356.81
TPSA80.9
logP3.29
QED0.76
SAscore2.37
Similarity0.58
Cc1nnc(-c2ccc3c(c2)C(=O)NC3)n1CCc1ccc(Cl)cc1
C19H17ClN4O
MolWeight352.82
TPSA59.81
logP3.39
QED0.78
SAscore2.38
Similarity0.55
Cc1n[nH]c2ccc(-c3nnc(C(C)(C)Cc4ccc(F)cc4)o3)cc12
C20H19FN4O
MolWeight350.4
TPSA67.6
logP4.58
QED0.58
SAscore2.65
Similarity0.52
Cc1ccc(Cn2c(C)nnc2-c2ccnnc(C)scc2)cc1
C18H19N5S
MolWeight337.45
TPSA56.49
logP3.9
QED0.73
SAscore2.89
Similarity0.48
Cc1nsc2ccc(-c3nnc(C)n3Cc3ccc(F)cn3)cc12
C17H14FN5S
MolWeight339.4
TPSA56.49
logP3.75
QED0.57
SAscore2.7
Similarity0.48
CCc1cc(Cl)ccc1Cn1c(C)nnc1-c1[nH]nc(C)c1C
C17H20ClN5
MolWeight329.84
TPSA59.39
logP3.86
QED0.79
SAscore2.74
Similarity0.46
Cc1n[nH]c(C)c1Nc1c2cccc1CN(Cc1ccc(Cl)cc1)C2
C20H21ClN4
MolWeight352.87
TPSA43.95
logP4.94
QED0.7
SAscore3.24
Similarity0.45
Cc1[nH]nc(-c2nnc(C)n2CC(C)(C)c2ccc(Cl)cc2)c1Cl
C17H19Cl2N5
MolWeight364.28
TPSA59.39
logP4.57
QED0.74
SAscore2.82
Similarity0.44
Cc1cnn(-c2n[nH]cc2-c2nnc(C3CC3)n2Cc2ccc(Cl)cc2)c1
C19H18ClN7
MolWeight379.86
TPSA77.21
logP3.74
QED0.57
SAscore2.91
Similarity0.43
Total 288042 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)337.81
???
Molecular Refractivity (MR)95.138
???
Volume292
???
Density1.157
???
pKa5.501
???
Check Acidbase
???
nHA4
???
nHD1
???
nRot3
???
nRing4
???
MaxRing9
???
nHet6
???
fChar0
???
nRig21
???
Flexibility0.143
???
Stereo Centers0
???
TPSA59.39
???
logS-5.821
???
logP4.14
???
Medicinal Chemistry
QED0.611
???
SAscore2.32
???
SCscore4.353
???
Fsp30.167
???
NPscore-1.913
???
Lipinski RuleAccepted
???
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 Permeability0.842
???
MDCK Permeability3.4e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB97.268%
???
VD1.697
???
BBB Penetration--
???
Fu4.142%
???
Metabolism
CYP1A2 inhibitor++
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor+++
???
CYP2C9 substrate--
???
CYP3A4 inhibitor++
???
CYP3A4 substrate--
???
Excretion
CL0.689
???
T1/20.018
???
Toxicity
hERG Blockers-
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization-
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors2.114
???
IGC501.939
???
LC50FM5.728
???
LC50DM8.706
???
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 Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???