BackBack |Pangu Molecule Optimizer
CC(=O)Nc1ccccn1
CC(=O)Nc1ccccn1
Optimized 10
CC(=O)Nc1ccccc1CNc1ccccn1
C14H15N3O
MolWeight241.29
TPSA54.02
logP2.65
QED0.86
SAscore1.81
Similarity0.48
CC(=O)NCCCc1ccccn1
C10H14N2O
MolWeight178.24
TPSA41.99
logP1.15
QED0.7
SAscore1.79
Similarity0.48
CC(=O)Nc1cccc(-c2ccccn2)c1O
C13H12N2O2
MolWeight228.25
TPSA62.22
logP2.41
QED0.78
SAscore1.99
Similarity0.43
CC(=O)Nc1cccnc1-[n+]1ccccn1
C11H11N4O+
MolWeight215.24
TPSA58.76
logP0.71
QED0.75
SAscore3.06
Similarity0.42
CC(=O)Nc1cccc(C)c1Oc1ccccn1
C14H14N2O2
MolWeight242.28
TPSA51.22
logP3.14
QED0.9
SAscore2.04
Similarity0.41
CC(=O)Nc1ccccc1C(C)=O
C10H11NO2
MolWeight177.2
TPSA46.17
logP1.85
QED0.7
SAscore1.5
Similarity0.4
CC(=O)Nc1ccccc1Oc1ncccn1
C12H11N3O2
MolWeight229.24
TPSA64.11
logP2.23
QED0.88
SAscore1.94
Similarity0.4
CC(=O)Nc1ccccc1NC(=O)c1ccccn1
C14H13N3O2
MolWeight255.28
TPSA71.09
logP2.29
QED0.88
SAscore1.71
Similarity0.39
CC(=O)Nc1cccc(-c2ccc(C)cn2)n1
C13H13N3O
MolWeight227.27
TPSA54.88
logP2.41
QED0.86
SAscore2.03
Similarity0.38
CC(=O)Nc1ccccc1Cn1cccn1
C12H13N3O
MolWeight215.26
TPSA46.92
logP1.89
QED0.85
SAscore1.9
Similarity0.37
Total 319467 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)136.15
???
Molecular Refractivity (MR)38.541
???
Volume128
???
Density1.064
???
pKa6.438
???
Check Acidbase
???
nHA2
???
nHD1
???
nRot1
???
nRing1
???
MaxRing6
???
nHet3
???
fChar0
???
nRig7
???
Flexibility0.143
???
Stereo Centers0
???
TPSA41.99
???
logS-0.967
???
logP1.04
???
Medicinal Chemistry
QED0.626
???
SAscore1.649
???
SCscore1.666
???
Fsp30.143
???
NPscore-1.803
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.325
???
MDCK Permeability-2.7e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB31.390%
???
VD1.372
???
BBB Penetration++
???
Fu50.786%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+
???
CYP3A4 inhibitor---
???
CYP3A4 substrate+
???
Excretion
CL1.377
???
T1/20.097
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI+++
???
AMES Toxicity--
???
FDAMDD--
???
Skin Sensitization-
???
Carcinogencity-
???
Eye Corrosion+
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors0.125
???
IGC50-1.101
???
LC50FM1.84
???
LC50DM8.543
???
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 Rule3 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule4 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???