BackBack |Pangu Molecule Optimizer
Cc1cc(C)c(NC(=O)C2CC3CCC2C3)c(C)c1
Cc1cc(C)c(NC(=O)C2CC3CCC2C3)c(C)c1
Optimized 10
Cc1cc(C)c(NC(=O)C2C(=O)C3CCCC2C3)c(C)c1
C18H23NO2
MolWeight285.39
TPSA46.17
logP3.56
QED0.84
SAscore4.05
Similarity0.61
Cc1cc(C)c(N2CCC(C(=O)NC3CC4CCC3C4)C2)c(C)c1
C21H30N2O
MolWeight326.48
TPSA32.34
logP3.74
QED0.92
SAscore4.11
Similarity0.53
Cc1cc(C)c(CC(=O)C2CC3CCC2C3)c(C)c1Cl
C18H23ClO
MolWeight290.83
TPSA17.07
logP4.81
QED0.78
SAscore4.22
Similarity0.52
CCn1cc(NC(=O)C2CC3CCC2C3)c(C)c(C)c1=O
C17H24N2O2
MolWeight288.39
TPSA51.1
logP2.86
QED0.93
SAscore4.18
Similarity0.52
Cc1c(NC(=O)C2CC3CCC2C3)nc2ccccc2c1C
C19H22N2O
MolWeight294.4
TPSA41.99
logP4.23
QED0.9
SAscore3.92
Similarity0.49
Cc1cc(C)c(NC(=O)C(C)(C)N2C3CCC2CC3)c(C)c1
C19H28N2O
MolWeight300.45
TPSA32.34
logP3.96
QED0.92
SAscore3.3
Similarity0.49
CC1=C(NC(=O)C2CC3CCC2C3)C(=O)NC(C)(C)C1C
C17H26N2O2
MolWeight290.41
TPSA58.2
logP2.36
QED0.82
SAscore4.92
Similarity0.47
Cc1cc(C)c(NCCC2CCCC2C(=O)CO)c(C)c1
C18H27NO2
MolWeight289.42
TPSA49.33
logP3.39
QED0.84
SAscore3.25
Similarity0.46
Cc1cc(C)c(NC(=O)CCC2CCS(=O)(=O)C2)c(C)c1
C16H23NO3S
MolWeight309.43
TPSA63.24
logP2.77
QED0.93
SAscore2.73
Similarity0.45
Cc1cc(C)c(C)c(NC(=O)C2CC3CCC(C2)C(=O)N3)c1
C18H24N2O2
MolWeight300.4
TPSA58.2
logP2.85
QED0.88
SAscore4.17
Similarity0.44
Total 292041 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)257.38
???
Molecular Refractivity (MR)78.221
???
Volume260
???
Density0.99
???
pKa7.513
???
Check Acidbase
???
nHA1
???
nHD1
???
nRot2
???
nRing3
???
MaxRing6
???
nHet2
???
fChar0
???
nRig15
???
Flexibility0.133
???
Stereo Centers3
???
TPSA29.1
???
logS-4.505
???
logP3.987
???
Medicinal Chemistry
QED0.853
???
SAscore3.731
???
SCscore2.529
???
Fsp30.588
???
NPscore-0.944
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.79
???
MDCK Permeability4.3e-06
???
Pgp-inhibitor++
???
Pgp-substrate---
???
HIA+++
???
F20%+
???
F30%+
???
Distribution
PPB95.801%
???
VD4.84
???
BBB Penetration++
???
Fu15.636%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+
???
CYP3A4 inhibitor-
???
CYP3A4 substrate++
???
Excretion
CL2.747
???
T1/20.573
???
Toxicity
hERG Blockers--
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization+
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation-
???
Environmental Toxicity
Bioconcentration Factors1.352
???
IGC501.047
???
LC50FM5.067
???
LC50DM9.874
???
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 Rule4 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???