BackBack |Pangu Molecule Optimizer
CC[C@H](CO)Nc1nc(NCc2ccc(-c3ccccn3)cc2)c2ncn(C(C)C)c2n1
CC[C@H](CO)Nc1nc(NCc2ccc(-c3ccccn3)cc2)c2ncn(C(C)C)c2n1
Optimized 10
CC[C@H](CO)Nc1nc(NCc2ccc(-c3ccccn3)cc2)c2ncn(C(C)C)c2nc1=O
C25H29N7O2
MolWeight459.24
TPSA117.85
logP3.43
QED0.35
SAscore3.22
Similarity0.85
CC[C@H](CO)Nc1nc(NCc2ccc(-c3ccccn3)cc2)c2ncn(C)c2n1
C22H25N7O
MolWeight403.21
TPSA100.78
logP3.13
QED0.42
SAscore2.97
Similarity0.85
CC[C@H](CO)Nc1nc(NCc2ccc(-c3ccccn3)cc2)c2nnn(C)c2n1
C21H24N8O
MolWeight404.21
TPSA113.67
logP2.75
QED0.41
SAscore3.05
Similarity0.75
CC[C@H](CO)Nc1nc(NCc2ccc(-c3ccccn3)cc2)c2ncn(-c3ccc(OC)cc3)c2n1
C28H29N7O2
MolWeight495.24
TPSA110.01
logP4.67
QED0.26
SAscore3.03
Similarity0.69
CC[C@H](CO)Nc1nc(CNc2ccc(-c3ccccn3)cc2)c2ncn(C)c2n1
C22H25N7O
MolWeight403.21
TPSA100.78
logP2.92
QED0.42
SAscore3.12
Similarity0.67
CC[C@H](CO)Nc1nc(-c2ccccn2)c2ncn(C(C)C)c2n1
C17H22N6O
MolWeight326.19
TPSA88.75
logP2.34
QED0.72
SAscore3.13
Similarity0.65
CC[C@H](CO)Nc1ncnc(NCc2ccc(-c3ccccn3)cc2)n1
C19H22N6O
MolWeight350.19
TPSA95.85
logP2.99
QED0.57
SAscore2.79
Similarity0.65
CC[C@H](CO)Nc1nc(NCc2ccc(-c3ccccn3)cc2)nn(C)c1=O
C20H24N6O2
MolWeight380.2
TPSA104.96
logP2.36
QED0.55
SAscore2.96
Similarity0.64
CC[C@H](CO)Nc1nc(NCc2ccc(C3=CC3)cc2)c2ncn(C)c2n1
C20H24N6O
MolWeight364.2
TPSA87.89
logP3.08
QED0.57
SAscore3.16
Similarity0.62
CC[C@H](CO)Nc1nc(NCc2ccc(-c3ccccn3)cc2)nn1C
C19H24N6O
MolWeight352.2
TPSA87.89
logP3.25
QED0.58
SAscore2.97
Similarity0.62
Total 288253 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)431.54
???
Molecular Refractivity (MR)127.495
???
Volume401
???
Density1.076
???
pKa4.64
???
Check Acidbase
???
nHA8
???
nHD3
???
nRot9
???
nRing4
???
MaxRing9
???
nHet8
???
fChar0
???
nRig22
???
Flexibility0.409
???
Stereo Centers1
???
TPSA100.78
???
logS-5.283
???
logP4.264
???
Medicinal Chemistry
QED0.364
???
SAscore3.048
???
SCscore4.574
???
Fsp30.333
???
NPscore-0.939
???
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 Permeability0.288
???
MDCK Permeability1.1e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB95.067%
???
VD1.031
???
BBB Penetration--
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor-
???
CYP1A2 substrate--
???
CYP2C9 inhibitor++
???
CYP2C9 substrate+
???
CYP3A4 inhibitor++
???
CYP3A4 substrate++
???
Excretion
CL0.977
???
T1/20.74
???
Toxicity
hERG Blockers++
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization-
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.99
???
IGC502.666
???
LC50FM5.761
???
LC50DM7.167
???
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 Rule2 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---
???