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Details of : CID 19017319
Canonical Smiles : CCCC(=O)[O-].CCCC(=O)[O-].CC(=O)[O-]
Inchi Key : BTVGHQASHWCGHI-UHFFFAOYSA-K
IUPAC : butanoate;acetate
Pubchem ID : 19017319
Smiles : CCCC(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 88.05
Volume : 92.684
Density : 0.95
nHA : 2
nHD : 1
nRot : 2
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 1
Flexibility : 2
Stereo Centers : 0
TPSA : 37.3
logS : 0.111
logP: 0.945
logD7.4 : 1.103
ABSORPTION
Caco-2 Permeability : -4.807
MDCK Permeability : 0.000260239
Pgp-inhibitor : 0.002
Pgp-substrate : 0.019
HIA : 0.011
F20% : 0.001
F30% : 0.014
DISTRIBUTION
PPB : 0.431131
VD : 0.245
BBB Penetration : 0.887
Fu : 0.630338
METABOLISM
CYP 1A2 inhibitor : 0.029
CYP 1A2 substrate : 0.23
CYP 2C19 inhibitor : 0.027
CYP 2C19 substrate : 0.136
CYP 2C9 inhibitor : 0.006
CYP 2C9 substrate : 0.93
CYP 2D6 inhibitor : 0.013
CYP 2D6 substrate : 0.24
CYP 3A4 inhibitor : 0.009
CYP 3A4 substrate : 0.045
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MEDICINAL CHEMISTRY
QED : 0.543
SAscore : 1.744
Fsp : 0.75
MCE-18 : 0
NPscore : 0.484
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 : 0.009
H-HT : 0.075
DILI : 0.059
AMES Toxicity : 0.011
Rat Oral Acute Toxicity : 0.154
FDAMDD : 0.013
Skin Sensitization : 0.213
Carcinogencity : 0.11
Eye Corrosion : 0.986
Eye Irritation : 0.993
Respiratory Toxicity : 0.046
Bioconcentration Factor : 0.336
IGC50 : 2.427
LC50FM : 2.574
LC50DM : 3.325
NR-AR : 0.044
NR-AR-LBD: 0.006
NR-AhR : 0.018
NR-Aromatase : 0.004
NR-ER : 0.104
NR-ER-LBD : 0.01
NR-PPAR-gamma : 0.173
SR-ARE : 0.024
SR-ATAD5 : 0.007
SR-HSE : 0.027
SR-MMP : 0.01
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 : 7.386
t1/2 : 0.832
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