BackBack |Pangu Molecule Optimizer
C1CCC2CCCCC3(CCCCCC3)C2CC1
C1CCC2CCCCC3(CCCCCC3)C2CC1
Optimized 10
C1CCCCC2(CCCC1)CCCCC[C@@H]1CCCC[C@H]12
C21H38
MolWeight290.54
TPSA0.0
logP7.27
QED0.44
SAscore3.77
Similarity0.86
O=C1NC2(CCCCCC2)CCCCC1C1CCCCC1
C19H33NO
MolWeight291.48
TPSA29.1
logP4.97
QED0.73
SAscore3.4
Similarity0.63
CC1CCCC23CCCCCCCCCC2C1NCCC3
C20H37N
MolWeight291.52
TPSA12.03
logP5.69
QED0.6
SAscore4.85
Similarity0.61
COC1CCCCC12CCCCCCC1CCCCC1CC2
C21H38O
MolWeight306.53
TPSA9.23
logP6.5
QED0.54
SAscore4.41
Similarity0.61
C1CCCCC(NCCCC2CCCCC23CCC3)CCC1
C21H39N
MolWeight305.55
TPSA12.03
logP6.22
QED0.59
SAscore3.78
Similarity0.57
C1CCC(N2CCCCC23CCCCCC3)CC1
C17H31N
MolWeight249.44
TPSA3.24
logP4.9
QED0.64
SAscore2.93
Similarity0.57
C1CCCC2(CC1)CCCCCC(C1CCCNC1)CCC2
C21H39N
MolWeight305.55
TPSA12.03
logP6.08
QED0.62
SAscore3.99
Similarity0.56
NC1C2(CCCCC2)CCCCC12CCC(=O)CC1CCCCC12
C22H37NO
MolWeight331.54
TPSA43.09
logP5.38
QED0.65
SAscore4.8
Similarity0.55
OC1CC2(CCCCC3CCCCC32)CCC2CCCCC12
C21H36O
MolWeight304.52
TPSA20.23
logP5.7
QED0.61
SAscore4.44
Similarity0.55
CCOC(=O)C1CCCCCCC12CCCCCCCC2
C19H34O2
MolWeight294.48
TPSA26.3
logP5.64
QED0.62
SAscore3.66
Similarity0.53
Total 284989 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)248.45
???
Molecular Refractivity (MR)78.668
???
Volume271
???
Density0.917
???
pKa7.37
???
Check Acidbase
???
nHA0
???
nHD0
???
nRot0
???
nRing3
???
MaxRing12
???
nHet0
???
fChar0
???
nRig20
???
Flexibility0.0
???
Stereo Centers2
???
TPSA0.0
???
logS-6.244
???
logP6.098
???
Medicinal Chemistry
QED0.486
???
SAscore3.492
???
SCscore2.696
???
Fsp31.0
???
NPscore0.989
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability2.189
???
MDCK Permeability-5.6e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB100.000%
???
VD15.107
???
BBB Penetration-
???
Fu8.268%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate-
???
Excretion
CL2.471
???
T1/20.01
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD-
???
Skin Sensitization++
???
Carcinogencity-
???
Eye Corrosion++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors2.609
???
IGC501.849
???
LC50FM5.503
???
LC50DM9.601
???
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---
???