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Details of : Acetylcholine
Canonical Smiles : Cc(=O)Occ[N+](C)(C)C
Inchi Key : Oipilfwxsmykgl-Uhfffaoysa-N
IUPAC : 2-Acetyloxyethyl(Trimethyl)Azanium
Pubchem ID : 187
Smiles : CC(=O)OCC[N+](C)(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 146.12
Volume : 156.887
Density : 0.931
nHA : 3
nHD : 0
nRot : 4
nRing : 0
Max Ring : 0
nHet: 3
fChar : 1
nRig : 1
Flexibility : 4
Stereo Centers : 0
TPSA : 26.3
logS : 0.135
logP: -2.211
logD7.4 : -1.283
ABSORPTION
Caco-2 Permeability : -5.614
MDCK Permeability : 0.00035937
Pgp-inhibitor : 0
Pgp-substrate : 0.42
HIA : 0.699
F20% : 0.997
F30% : 0.995
DISTRIBUTION
PPB : 0.136
VD : 0.704
BBB Penetration : 0.2
Fu : 0.858615
METABOLISM
CYP 1A2 inhibitor : 0.01
CYP 1A2 substrate : 0.416
CYP 2C19 inhibitor : 0.017
CYP 2C19 substrate : 0.05
CYP 2C9 inhibitor : 0
CYP 2C9 substrate : 0.146
CYP 2D6 inhibitor : 0.003
CYP 2D6 substrate : 0.888
CYP 3A4 inhibitor : 0.005
CYP 3A4 substrate : 0.08
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MEDICINAL CHEMISTRY
QED : 0.421
SAscore : 2.539
Fsp : 0.857
MCE-18 : 0
NPscore : 1.192
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 : 0.015
H-HT : 0.015
DILI : 0.007
AMES Toxicity : 0.005
Rat Oral Acute Toxicity : 0.052
FDAMDD : 0.411
Skin Sensitization : 0.055
Carcinogencity : 0.021
Eye Corrosion : 0.382
Eye Irritation : 0.612
Respiratory Toxicity : 0.379
Bioconcentration Factor : 0.132
IGC50 : 2.015
LC50FM : 3.373
LC50DM : 2.236
NR-AR : 0.002
NR-AR-LBD: 0.003
NR-AhR : 0.001
NR-Aromatase : 0.004
NR-ER : 0.104
NR-ER-LBD : 0.007
NR-PPAR-gamma : 0.004
SR-ARE : 0.077
SR-ATAD5 : 0.007
SR-HSE : 0.003
SR-MMP : 0.002
SR-p53 : 0.002
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 4.046
t1/2 : 0.934
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