Canonical Smiles : C[N+](C)(C)CC(=O)[O-]
Inchi Key : KWIUHFFTVRNATP-UHFFFAOYSA-N
IUPAC : 2-(trimethylazaniumyl)acetate
Pubchem ID : 247
Smiles : C[N+](C)(C)CC(=O)[O-]
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 117.08
Volume : 120.977
Density : 0.968
nHA : 3
nHD : 0
nRot : 2
nRing : 0
Max Ring : 0
nHet: 3
fChar : 0
nRig : 1
Flexibility : 2
Stereo Centers : 0
TPSA : 40.13
logS : 0.086
logP: -2.995
logD7.4 : -2.158
ABSORPTION
Caco-2 Permeability : -5.795
MDCK Permeability : 0.000252259
Pgp-inhibitor : 0
Pgp-substrate : 0.003
HIA : 0.757
F20% : 0.552
F30% : 0.959
DISTRIBUTION
PPB : 0.108175
VD : 0.854
BBB Penetration : 0.308
Fu : 0.908745
METABOLISM
CYP 1A2 inhibitor : 0.008
CYP 1A2 substrate : 0.499
CYP 2C19 inhibitor : 0.017
CYP 2C19 substrate : 0.047
CYP 2C9 inhibitor : 0.016
CYP 2C9 substrate : 0.337
CYP 2D6 inhibitor : 0.004
CYP 2D6 substrate : 0.417
CYP 3A4 inhibitor : 0.004
CYP 3A4 substrate : 0.024
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MEDICINAL CHEMISTRY
QED : 0.41
SAscore : 4.024
Fsp : 0.8
MCE-18 : 0
NPscore : 0.12
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.008
H-HT : 0.784
DILI : 0.01
AMES Toxicity : 0.003
Rat Oral Acute Toxicity : 0.104
FDAMDD : 0.224
Skin Sensitization : 0.092
Carcinogencity : 0.052
Eye Corrosion : 0.864
Eye Irritation : 0.836
Respiratory Toxicity : 0.128
Bioconcentration Factor : -0.098
IGC50 : 2.108
LC50FM : 3.024
LC50DM : 2.365
NR-AR : 0.001
NR-AR-LBD: 0.003
NR-AhR : 0.001
NR-Aromatase : 0.002
NR-ER : 0.064
NR-ER-LBD : 0.005
NR-PPAR-gamma : 0.004
SR-ARE : 0.02
SR-ATAD5 : 0.003
SR-HSE : 0.003
SR-MMP : 0.001
SR-p53 : 0.001
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 0
EXCRETION
CL : 2.091
t1/2 : 0.874
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