BackBack |Pangu Molecule Optimizer
C=C.C=C=N
C=C.C=C=N
Optimized 10
C=C=O
C2H2O
MolWeight42.04
TPSA17.07
logP0.0
QED0.35
SAscore4.05
Similarity0.25
C=CC=C(N)CC1=CN=NC1N=C=N
C9H11N5
MolWeight189.22
TPSA86.95
logP1.83
QED0.51
SAscore5.51
Similarity0.09
C=C=NC=CC(=C)N1CCCNC1(N)N
C10H17N5
MolWeight207.28
TPSA79.67
logP-0.31
QED0.34
SAscore4.72
Similarity0.09
C=C=CC=C=CC=Cc1nscc1C(=C)C
C14H13NS
MolWeight227.33
TPSA12.89
logP4.24
QED0.55
SAscore4.74
Similarity0.08
C=C=CC=C=Nn1ccc(OCC)nc1=N
C11H12N4O
MolWeight216.24
TPSA63.26
logP1.09
QED0.47
SAscore4.43
Similarity0.08
C=C=CCOC=C1CC=NC1
C9H11NO
MolWeight149.19
TPSA21.59
logP1.7
QED0.34
SAscore4.91
Similarity0.08
C=C=NC=CNC=CN1CCC1CCC=C
C13H19N3
MolWeight217.32
TPSA27.63
logP2.42
QED0.52
SAscore5.14
Similarity0.08
C=C=CC=C=NCOC(=N)c1ccc(C)cc1
C14H14N2O
MolWeight226.28
TPSA45.44
logP2.86
QED0.36
SAscore3.77
Similarity0.08
C=C=NC=CCN1CCC(c2cccs2)C1=N
C13H15N3S
MolWeight245.35
TPSA39.45
logP2.88
QED0.81
SAscore4.42
Similarity0.07
C=CN=C=NCCNC(=N)CC1CC1
C10H16N4
MolWeight192.27
TPSA60.6
logP1.67
QED0.38
SAscore4.3
Similarity0.07
Total 226104 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)69.11
???
Molecular Refractivity (MR)24.608
???
Volume52
???
Density1.329
???
pKa9.109
???
Check Acidbase
???
nHA1
???
nHD1
???
nRot0
???
nRing0
???
MaxRing0
???
nHet1
???
fChar0
???
nRig3
???
Flexibility0.0
???
Stereo Centers0
???
TPSA23.85
???
logS-2.358
???
logP1.223
???
Medicinal Chemistry
QED0.326
???
SAscore4.594
???
SCscore1.28
???
Fsp30.0
???
NPscore0.429
???
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 Permeability1.519
???
MDCK Permeability-5.1e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB0.000%
???
VD3.941
???
BBB Penetration++
???
Fu100.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL1.796
???
T1/20.07
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD-
???
Skin Sensitization+
???
Carcinogencity-
???
Eye Corrosion+++
???
Eye Irritation++
???
Environmental Toxicity
Bioconcentration Factors-0.009
???
IGC500.639
???
LC50FM4.433
???
LC50DM8.239
???
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 Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor-
???
HIV inhibitor---
???