Canonical Smiles : Cc(=O)[O-]
Inchi Key : Qtbsbxvteameqo-Uhfffaoysa-M
IUPAC : Acetate
Pubchem ID : 175
Smiles : CC(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 60.02
Volume : 58.092
Density : 1.033
nHA : 2
nHD : 1
nRot : 0
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 1
Flexibility : 0
Stereo Centers : 0
TPSA : 37.3
logS : 0.888
logP: -0.18
logD7.4 : -0.657
ABSORPTION
Caco-2 Permeability : -5.218
MDCK Permeability : 0.00216227
Pgp-inhibitor : 0.001
Pgp-substrate : 0.173
HIA : 0.008
F20% : 0.002
F30% : 0.002
DISTRIBUTION
PPB : 0.116297
VD : 0.323
BBB Penetration : 0.923
Fu : 0.798617
METABOLISM
CYP 1A2 inhibitor : 0.021
CYP 1A2 substrate : 0.101
CYP 2C19 inhibitor : 0.026
CYP 2C19 substrate : 0.059
CYP 2C9 inhibitor : 0.004
CYP 2C9 substrate : 0.284
CYP 2D6 inhibitor : 0.041
CYP 2D6 substrate : 0.111
CYP 3A4 inhibitor : 0.015
CYP 3A4 substrate : 0.047
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MEDICINAL CHEMISTRY
QED : 0.43
SAscore : 1.515
Fsp : 0.5
MCE-18 : 0
NPscore : 0.471
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 : 0.01
H-HT : 0.15
DILI : 0.218
AMES Toxicity : 0.02
Rat Oral Acute Toxicity : 0.037
FDAMDD : 0.013
Skin Sensitization : 0.311
Carcinogencity : 0.033
Eye Corrosion : 0.973
Eye Irritation : 0.942
Respiratory Toxicity : 0.039
Bioconcentration Factor : 0.194
IGC50 : 2.17
LC50FM : 2.79
LC50DM : 2.698
NR-AR : 0.021
NR-AR-LBD: 0.005
NR-AhR : 0.007
NR-Aromatase : 0.003
NR-ER : 0.122
NR-ER-LBD : 0.008
NR-PPAR-gamma : 0.004
SR-ARE : 0.014
SR-ATAD5 : 0.006
SR-HSE : 0.018
SR-MMP : 0.005
SR-p53 : 0.004
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 1.609
t1/2 : 0.791
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