BackBack |Pangu Molecule Optimizer
CCCCCCCCCCCC[N+](C)(C)CC(=O)[O-]
CCCCCCCCCCCC[N+](C)(C)CC(=O)[O-]
Optimized 10
CCCCCCCCCCCC[N+](C)(C)CC(=O)NCC(=O)[O-]
C18H36N2O3
MolWeight328.27
TPSA69.23
logP2.37
QED0.37
SAscore2.88
Similarity0.77
CCCCCCCCCCCC[N+](C)(C)CC(=O)N1CC1=O
C18H35N2O2+
MolWeight311.27
TPSA37.15
logP3.77
QED0.3
SAscore3.1
Similarity0.72
CCCCCCCCCCCC[N+](C)(C)CC(=O)N1CCCC1C(=O)[O-]
C21H40N2O3
MolWeight368.3
TPSA60.44
logP3.03
QED0.35
SAscore3.37
Similarity0.65
CCCCCCCCCCCC[N+](C)(C)Cc1c[nH]c(C(=O)[O-])n1
C19H35N3O2
MolWeight337.27
TPSA68.81
logP3.34
QED0.42
SAscore3.27
Similarity0.65
CCCCCCCCCCCC[N+](C)(C)CC(=O)N1CCNCC1
C20H42N3O+
MolWeight340.33
TPSA32.34
logP3.75
QED0.41
SAscore2.62
Similarity0.64
CCCCCCCCCCCC[N+](C)(C)CC1CC([O-])O1
C18H37NO2
MolWeight299.28
TPSA32.29
logP4.04
QED0.39
SAscore3.71
Similarity0.64
CCCCCCCCCCCC[N+](C)(C)CC(=O)N(C)C1CCSC1
C21H43N2OS+
MolWeight371.31
TPSA20.31
logP5.27
QED0.32
SAscore3.29
Similarity0.63
CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1C(=O)[O-]
C22H37NO2
MolWeight347.28
TPSA40.13
logP4.89
QED0.37
SAscore2.72
Similarity0.63
CCCCCCCCCCCC[N+](C)(C)CC(=O)N1CCOCC1=O
C20H39N2O3+
MolWeight355.3
TPSA46.61
logP4.31
QED0.38
SAscore2.77
Similarity0.63
CCCCCCCCCCCC[N+](C)(C)C1CCCC1C(=O)[O-]
C20H39NO2
MolWeight325.3
TPSA40.13
logP4.74
QED0.38
SAscore3.73
Similarity0.61
Total 292918 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)271.44
???
Molecular Refractivity (MR)78.693
???
Volume299
???
Density0.908
???
pKa7.825
???
Check Acidacid
???
nHA2
???
nHD0
???
nRot13
???
nRing0
???
MaxRing0
???
nHet3
???
fChar0
???
nRig1
???
Flexibility13.0
???
Stereo Centers0
???
TPSA40.13
???
logS-2.206
???
logP2.734
???
Medicinal Chemistry
QED0.382
???
SAscore2.78
???
SCscore2.997
???
Fsp30.938
???
NPscore0.213
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.764
???
MDCK Permeability5.5e-07
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA---
???
F20%---
???
F30%---
???
Distribution
PPB83.965%
???
VD1.532
???
BBB Penetration---
???
Fu70.615%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor--
???
CYP2C9 substrate++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL0.925
???
T1/20.327
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI-
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization+++
???
Carcinogencity--
???
Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors1.503
???
IGC501.503
???
LC50FM5.418
???
LC50DM9.334
???
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 Rule1 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???