BackBack |Pangu Molecule Optimizer
CC(C)NC1=Cc2ccc(C(=O)Nc3ccc(C#N)cc3)cc2N=C(N)N1C
CC(C)NC1=Cc2ccc(C(=O)Nc3ccc(C#N)cc3)cc2N=C(N)N1C
Optimized 10
CC1=Nc2ccc(C(=O)Nc3ccc(C#N)cc3)cc2C=C(N)N=C1NC(C)C
C22H22N6O
MolWeight386.46
TPSA115.66
logP3.57
QED0.75
SAscore3.0
Similarity0.66
CC(C)C1=Cc2ccc(C(=O)NC(=O)c3ccc(C#N)cc3)cc2N=C(N)N1C
C22H21N5O2
MolWeight387.44
TPSA111.58
logP3.02
QED0.79
SAscore2.9
Similarity0.65
CC(C)NC1=Cc2ccc(C(=O)Nc3ccc(CF)cc3)cc2N(C)C(O)=N1
C21H23FN4O2
MolWeight382.44
TPSA76.96
logP4.07
QED0.73
SAscore2.92
Similarity0.54
Cc1ccc2c(c1)Nc1ccc(C(=O)Nc3ccc(C#N)cc3)cc1N=C2N
C22H17N5O
MolWeight367.41
TPSA103.3
logP4.21
QED0.63
SAscore2.43
Similarity0.5
CC(C)C1=Cc2ccc(C(=O)Nc3ccc(F)cc3F)cc2N=C(N)N1C#N
C20H17F2N5O
MolWeight381.39
TPSA94.51
logP3.96
QED0.79
SAscore3.05
Similarity0.49
CC(C)Nc1cc(C(=O)Nc2cccc(C#N)c2)ccc1N=C(O)c1ccn(C)n1
C22H22N6O2
MolWeight402.46
TPSA115.33
logP4.0
QED0.43
SAscore2.75
Similarity0.46
CCOC(=O)C1=Cc2ccc(N=C(O)c3ccc(C#N)cc3)cc2N=C(C)N1C
C22H20N4O3
MolWeight388.43
TPSA98.28
logP4.09
QED0.48
SAscore3.16
Similarity0.46
CC(C)NC1=CN=C(C(=O)Nc2ccc(C#N)cc2)C=CC=C1N(C)C=O
C20H21N5O2
MolWeight363.42
TPSA97.59
logP2.32
QED0.76
SAscore3.47
Similarity0.46
CC(C)Nc1nc2cc(C(=O)Nc3ccc(F)cc3C#N)ccc2c(=O)n1C
C20H18FN5O2
MolWeight379.4
TPSA99.81
logP3.02
QED0.73
SAscore2.41
Similarity0.41
COCCC(=O)Nc1ccc2c(c1)[C@H](C(=O)Nc1ccc(C#N)cc1)C(=O)N2C
C21H20N4O4
MolWeight392.42
TPSA111.53
logP2.23
QED0.73
SAscore2.82
Similarity0.38
Total 285030 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)374.45
???
Molecular Refractivity (MR)110.846
???
Volume346
???
Density1.082
???
pKa6.005
???
Check Acidbase
???
nHA6
???
nHD3
???
nRot4
???
nRing3
???
MaxRing11
???
nHet7
???
fChar0
???
nRig20
???
Flexibility0.2
???
Stereo Centers0
???
TPSA106.54
???
logS-4.759
???
logP2.999
???
Medicinal Chemistry
QED0.763
???
SAscore2.88
???
SCscore4.185
???
Fsp30.19
???
NPscore-1.025
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.067
???
MDCK Permeability4.8e-06
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB86.278%
???
VD0.943
???
BBB Penetration---
???
Fu22.936%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor--
???
CYP2C9 substrate+
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL0.836
???
T1/20.591
???
Toxicity
hERG Blockers+
???
H-HT+
???
DILI--
???
AMES Toxicity--
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.822
???
IGC501.622
???
LC50FM5.565
???
LC50DM8.401
???
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 Rule1 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule4 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???