BackBack |Pangu Molecule Optimizer
CC1CCCCC1
CC1CCCCC1
Optimized 10
O=CC1CCCCCC1
C8H14O
MolWeight126.2
TPSA17.07
logP2.16
QED0.39
SAscore2.23
Similarity0.44
CC1CCCCCCC(=O)C(C)CCCCC1
C16H30O
MolWeight238.41
TPSA17.07
logP5.13
QED0.57
SAscore3.14
Similarity0.42
CC1CCCCC[C@@H](C[C@H](C)C(=O)O)OCCC1
C15H28O3
MolWeight256.39
TPSA46.53
logP3.86
QED0.83
SAscore3.53
Similarity0.4
CC1CCCCC1[SH]1CCCC1
C11H22S
MolWeight186.36
TPSA0.0
logP3.36
QED0.6
SAscore5.02
Similarity0.38
CC1CCCCC(C(=O)C2CCCC2)C1
C14H24O
MolWeight208.34
TPSA17.07
logP3.96
QED0.63
SAscore2.89
Similarity0.37
CC1CCCC(NCCC2CCCC2)C1
C14H27N
MolWeight209.38
TPSA12.03
logP3.73
QED0.74
SAscore2.83
Similarity0.36
CC1CCN(S(=O)(=O)C2CCCCCC2)CC1
C13H25NO2S
MolWeight259.41
TPSA37.38
logP2.77
QED0.71
SAscore2.22
Similarity0.36
CC1CCCCCC1N1CCCCC1
C13H25N
MolWeight195.35
TPSA3.24
logP3.44
QED0.58
SAscore2.66
Similarity0.36
CC(C)C1CCCCCOC1
C10H20O
MolWeight156.27
TPSA9.23
logP2.85
QED0.57
SAscore2.64
Similarity0.34
CC(C)CCCNS(=O)(=O)C1CCCCC1
C12H25NO2S
MolWeight247.4
TPSA46.17
logP2.67
QED0.73
SAscore2.24
Similarity0.31
Total 319466 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)98.19
???
Molecular Refractivity (MR)32.249
???
Volume117
???
Density0.839
???
pKa8.475
???
Check Acidbase
???
nHA0
???
nHD0
???
nRot0
???
nRing1
???
MaxRing6
???
nHet0
???
fChar0
???
nRig6
???
Flexibility0.0
???
Stereo Centers0
???
TPSA0.0
???
logS-3.632
???
logP2.587
???
Medicinal Chemistry
QED0.437
???
SAscore1.549
???
SCscore1.783
???
Fsp31.0
???
NPscore-0.025
???
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 Permeability1.627
???
MDCK Permeability-3.2e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB57.372%
???
VD2.052
???
BBB Penetration+
???
Fu38.920%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate--
???
Excretion
CL2.225
???
T1/20.002
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization-
???
Carcinogencity-
???
Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors2.389
???
IGC50-0.051
???
LC50FM3.062
???
LC50DM8.735
???
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 Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???