BackBack |Pangu Molecule Optimizer
CC(c1ccc(Cl)c(Cl)c1)N1N=C(N)CC1=O
CC(c1ccc(Cl)c(Cl)c1)N1N=C(N)CC1=O
Optimized 10
CC(c1ccc(Cl)c(Cl)c1)N1N=C(N)CC(=O)C1=O
C12H11Cl2N3O2
MolWeight299.02
TPSA75.76
logP1.85
QED0.85
SAscore3.48
Similarity0.76
CC(c1ccc(Cl)c(Cl)c1)N1N=C(N)N(C)C(N)CC1=O
C13H17Cl2N5O
MolWeight329.08
TPSA87.95
logP1.54
QED0.86
SAscore3.88
Similarity0.65
CC(c1ccc(Cl)c(Cl)c1)N1N=C(N)CN(C(=O)CN)C1=O
C13H15Cl2N5O2
MolWeight343.06
TPSA105.02
logP1.65
QED0.87
SAscore3.64
Similarity0.62
CC(c1ccc(Cl)c(Cl)c1)N1N=CC1=O
C10H8Cl2N2O
MolWeight242.0
TPSA32.67
logP2.69
QED0.79
SAscore3.36
Similarity0.61
CC(c1ccc(Cl)c(Cl)c1)N1N=C(Cl)C=C(N2CCC(N)=N2)CC1=O
C16H16Cl3N5O
MolWeight399.04
TPSA74.29
logP3.46
QED0.84
SAscore4.01
Similarity0.6
CC(c1ccc(Cl)c(Cl)c1)N1N=C(N)CN(C(=O)C=O)N(C)CC1=O
C15H17Cl2N5O3
MolWeight385.07
TPSA99.31
logP1.07
QED0.62
SAscore3.93
Similarity0.59
CC(c1ccc(Cl)c(Cl)c1)N1N=C(N)C=C(c2nn[nH]n2)CC1=O
C14H13Cl2N7O
MolWeight365.06
TPSA113.15
logP2.01
QED0.86
SAscore3.77
Similarity0.59
CC(c1ccc(Cl)c(Cl)c1)N1N=C(N2CC=C(Cl)CC2)CC1=O
C16H16Cl3N3O
MolWeight371.04
TPSA35.91
logP4.37
QED0.77
SAscore3.83
Similarity0.57
CC(c1ccc(Cl)c(Cl)c1)N1N=C(N)CC1(C)C(=O)CN
C14H18Cl2N4O
MolWeight328.09
TPSA84.71
logP2.22
QED0.89
SAscore3.96
Similarity0.52
CC(c1ccc(Cl)c(Cl)c1)N1N=C(N)C=C(Cl)CC1=NNC(N)=O
C14H15Cl3N6O
MolWeight388.04
TPSA109.1
logP2.84
QED0.69
SAscore3.9
Similarity0.52
Total 292762 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)272.14
???
Molecular Refractivity (MR)67.962
???
Volume221
???
Density1.231
???
pKa7.429
???
Check Acidbase
???
nHA3
???
nHD1
???
nRot2
???
nRing2
???
MaxRing6
???
nHet6
???
fChar0
???
nRig12
???
Flexibility0.167
???
Stereo Centers1
???
TPSA58.69
???
logS-3.853
???
logP2.559
???
Medicinal Chemistry
QED0.899
???
SAscore3.398
???
SCscore2.874
???
Fsp30.273
???
NPscore-0.935
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.502
???
MDCK Permeability7.6e-06
???
Pgp-inhibitor++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB73.092%
???
VD1.934
???
BBB Penetration+++
???
Fu28.860%
???
Metabolism
CYP1A2 inhibitor+
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor+
???
CYP3A4 substrate+++
???
Excretion
CL2.057
???
T1/20.725
???
Toxicity
hERG Blockers-
???
H-HT+
???
DILI++
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization+
???
Carcinogencity++
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.491
???
IGC500.153
???
LC50FM4.077
???
LC50DM10.331
???
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 Rule0 alert(s)
???
Skin Sensitization Rule1 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--
???