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Details of : Choline Chloride
Canonical Smiles : C[N+](C)(C)Cco.[Cl-]
Inchi Key : Sgmzjamfuvolnk-Uhfffaoysa-M
IUPAC : 2-Hydroxyethyl(Trimethyl)Azanium;Chloride
Pubchem ID : 6209
Smiles : C[N+](C)(C)CCO
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 104.11
Volume : 116.142
Density : 0.896
nHA : 2
nHD : 1
nRot : 2
nRing : 0
Max Ring : 0
nHet: 2
fChar : 1
nRig : 0
Flexibility : inf
Stereo Centers : 0
TPSA : 20.23
logS : 0.081
logP: -2.296
logD7.4 : -1.545
ABSORPTION
Caco-2 Permeability : -5.641
MDCK Permeability : 0.00035255
Pgp-inhibitor : 0
Pgp-substrate : 0.389
HIA : 0.641
F20% : 0.982
F30% : 0.984
DISTRIBUTION
PPB : 0.137768
VD : 0.771
BBB Penetration : 0.255
Fu : 0.868183
METABOLISM
CYP 1A2 inhibitor : 0.007
CYP 1A2 substrate : 0.704
CYP 2C19 inhibitor : 0.013
CYP 2C19 substrate : 0.048
CYP 2C9 inhibitor : 0.001
CYP 2C9 substrate : 0.168
CYP 2D6 inhibitor : 0
CYP 2D6 substrate : 0.879
CYP 3A4 inhibitor : 0.003
CYP 3A4 substrate : 0.039
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MEDICINAL CHEMISTRY
QED : 0.476
SAscore : 3.004
Fsp : 1
MCE-18 : 0
NPscore : 1.444
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 : 0.014
H-HT : 0.028
DILI : 0.003
AMES Toxicity : 0.003
Rat Oral Acute Toxicity : 0.078
FDAMDD : 0.357
Skin Sensitization : 0.081
Carcinogencity : 0.015
Eye Corrosion : 0.744
Eye Irritation : 0.934
Respiratory Toxicity : 0.728
Bioconcentration Factor : -0.135
IGC50 : 1.526
LC50FM : 1.882
LC50DM : 1.666
NR-AR : 0.001
NR-AR-LBD: 0.002
NR-AhR : 0.001
NR-Aromatase : 0.007
NR-ER : 0.153
NR-ER-LBD : 0.011
NR-PPAR-gamma : 0.003
SR-ARE : 0.11
SR-ATAD5 : 0.006
SR-HSE : 0.002
SR-MMP : 0.002
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 : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 5.15
t1/2 : 0.935
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