BackBack |Pangu Molecule Optimizer
CC(Oc1c(Cl)cccc1Cl)C1=NCCN1
CC(Oc1c(Cl)cccc1Cl)C1=NCCN1
Optimized 10
CC(Oc1c(Cl)cccc1Cl)C1=NCC(Cl)CN1
C12H13Cl3N2O
MolWeight306.01
TPSA33.62
logP2.9
QED0.87
SAscore3.92
Similarity0.7
CC(Oc1c(Cl)cccc1Cl)C1=NCCNCC1
C13H16Cl2N2O
MolWeight286.06
TPSA33.62
logP2.78
QED0.93
SAscore3.37
Similarity0.66
CC(Oc1c(Cl)cccc1Cl)C1=NCCNS1(=O)=O
C11H12Cl2N2O3S
MolWeight321.99
TPSA67.76
logP1.85
QED0.93
SAscore3.72
Similarity0.64
CC(Oc1c(Cl)cccc1Cl)C1=NC(=S)CN1
C11H10Cl2N2OS
MolWeight287.99
TPSA33.62
logP2.88
QED0.87
SAscore3.67
Similarity0.64
CC(Oc1c(Cl)cccc1Cl)C1=NCCN(C)C(=O)N1
C13H15Cl2N3O2
MolWeight315.05
TPSA53.93
logP2.54
QED0.93
SAscore3.37
Similarity0.64
CC(Oc1c(Cl)cccc1Cl)C1=NCCN1CC(Cl)C1=NCCN1
C16H19Cl3N4O
MolWeight388.06
TPSA49.22
logP3.26
QED0.76
SAscore4.2
Similarity0.61
CC(Oc1c(Cl)cccc1Cl)C1=NCC[SH]1[NH]
C11H13Cl2N2OS
MolWeight291.01
TPSA45.39
logP2.7
QED0.85
SAscore4.5
Similarity0.61
CC(Oc1c(Cl)cccc1Cl)C1=NOC(O)CNCCN1
C13H17Cl2N3O3
MolWeight333.06
TPSA75.11
logP1.54
QED0.78
SAscore4.38
Similarity0.6
CC(Oc1c(Cl)cccc1Cl)C1=NC(Oc2ccccc2)=NCCN1
C18H17Cl2N3O2
MolWeight377.07
TPSA55.21
logP3.66
QED0.87
SAscore3.3
Similarity0.58
CC(Oc1c(Cl)cccc1Cl)C1=NNC(=O)CC1
C12H12Cl2N2O2
MolWeight286.03
TPSA50.69
logP2.87
QED0.93
SAscore3.28
Similarity0.56
Total 161758 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)259.14
???
Molecular Refractivity (MR)66.857
???
Volume216
???
Density1.2
???
pKa7.241
???
Check Acidbase
???
nHA3
???
nHD1
???
nRot3
???
nRing2
???
MaxRing6
???
nHet5
???
fChar0
???
nRig11
???
Flexibility0.273
???
Stereo Centers1
???
TPSA33.62
???
logS-3.375
???
logP2.762
???
Medicinal Chemistry
QED0.905
???
SAscore3.181
???
SCscore3.051
???
Fsp30.364
???
NPscore-0.429
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.542
???
MDCK Permeability1.2e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB58.712%
???
VD2.12
???
BBB Penetration+++
???
Fu34.682%
???
Metabolism
CYP1A2 inhibitor-
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor---
???
CYP3A4 substrate+++
???
Excretion
CL1.817
???
T1/20.601
???
Toxicity
hERG Blockers++
???
H-HT+
???
DILI++
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization-
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.555
???
IGC500.617
???
LC50FM4.206
???
LC50DM10.246
???
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 Rule0 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor--
???