BackBack |Pangu Molecule Optimizer
CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1
CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1
Optimized 10
CCN=C(O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1
C23H24ClN3O5
MolWeight457.14
TPSA111.55
logP4.3
QED0.37
SAscore2.92
Similarity0.8
CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(CO)cc1
C19H17ClN2O5
MolWeight388.08
TPSA115.82
logP3.65
QED0.53
SAscore2.61
Similarity0.73
CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(C2NCCO2)cc1
C21H20ClN3O5
MolWeight429.11
TPSA116.85
logP3.51
QED0.49
SAscore3.44
Similarity0.66
CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1[C@@H]1CN(Cc2ccccc2)CCO1
C23H24ClN3O5
MolWeight457.14
TPSA108.06
logP4.17
QED0.52
SAscore3.26
Similarity0.61
CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(C(=O)NC2CCCNC2)cc1
C24H25ClN4O5
MolWeight484.15
TPSA136.72
logP3.44
QED0.36
SAscore3.22
Similarity0.6
CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccoc1
C16H13ClN2O5
MolWeight348.05
TPSA108.73
logP3.46
QED0.67
SAscore2.91
Similarity0.6
CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1CN1CC1
C15H16ClN3O4
MolWeight337.08
TPSA98.6
logP2.2
QED0.72
SAscore2.69
Similarity0.59
CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1Cc1ccc(C(N)=O)cc1
C20H18ClN3O5
MolWeight415.09
TPSA138.68
logP2.92
QED0.49
SAscore2.64
Similarity0.57
CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccco1
C16H13ClN2O5
MolWeight348.05
TPSA108.73
logP3.15
QED0.67
SAscore2.76
Similarity0.56
CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(CN2CC3CCC2CO3)cc1O
C25H26ClN3O6
MolWeight499.15
TPSA128.29
logP4.21
QED0.4
SAscore4.59
Similarity0.56
Total 287843 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)457.91
???
Molecular Refractivity (MR)119.818
???
Volume394
???
Density1.162
???
pKa4.516
???
Check Acidbase
???
nHA7
???
nHD3
???
nRot6
???
nRing4
???
MaxRing6
???
nHet9
???
fChar0
???
nRig24
???
Flexibility0.25
???
Stereo Centers0
???
TPSA108.06
???
logS-4.052
???
logP3.655
???
Medicinal Chemistry
QED0.518
???
SAscore2.652
???
SCscore4.964
???
Fsp30.304
???
NPscore-1.032
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.527
???
MDCK Permeability-7.9e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB86.548%
???
VD0.523
???
BBB Penetration-
???
Fu3.628%
???
Metabolism
CYP1A2 inhibitor-
???
CYP1A2 substrate--
???
CYP2C9 inhibitor+++
???
CYP2C9 substrate+
???
CYP3A4 inhibitor++
???
CYP3A4 substrate-
???
Excretion
CL1.292
???
T1/20.966
???
Toxicity
hERG Blockers+++
???
H-HT++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD--
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.326
???
IGC502.226
???
LC50FM6.154
???
LC50DM7.38
???
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 Rule3 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule3 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???