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Details of : N-Butyl-Levulinate
Canonical Smiles : CCCCOC(=O)CCC(=O)C
Inchi Key : ISBWNEKJSSLXOD-UHFFFAOYSA-N
IUPAC : butyl 4-oxopentanoate
Pubchem ID : 16331
Smiles : CCCCOC(=O)CCC(=O)C
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 172.11
Volume : 185.318
Density : 0.929
nHA : 3
nHD : 0
nRot : 7
nRing : 0
Max Ring : 0
nHet: 3
fChar : 0
nRig : 2
Flexibility : 3.5
Stereo Centers : 0
TPSA : 43.37
logS : -1.654
logP: 1.163
logD7.4 : 1.138
ABSORPTION
Caco-2 Permeability : -4.461
MDCK Permeability : 0.0000295053
Pgp-inhibitor : 0.614
Pgp-substrate : 0.005
HIA : 0.004
F20% : 0.035
F30% : 0.893
DISTRIBUTION
PPB : 0.471624
VD : 0.441
BBB Penetration : 0.994
Fu : 0.639395
METABOLISM
CYP 1A2 inhibitor : 0.774
CYP 1A2 substrate : 0.502
CYP 2C19 inhibitor : 0.429
CYP 2C19 substrate : 0.728
CYP 2C9 inhibitor : 0.113
CYP 2C9 substrate : 0.753
CYP 2D6 inhibitor : 0.015
CYP 2D6 substrate : 0.385
CYP 3A4 inhibitor : 0.03
CYP 3A4 substrate : 0.218
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MEDICINAL CHEMISTRY
QED : 0.452
SAscore : 1.869
Fsp : 0.778
MCE-18 : 0
NPscore : 0.249
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 : 0.065
H-HT : 0.032
DILI : 0.108
AMES Toxicity : 0.009
Rat Oral Acute Toxicity : 0.012
FDAMDD : 0.032
Skin Sensitization : 0.383
Carcinogencity : 0.074
Eye Corrosion : 0.976
Eye Irritation : 0.977
Respiratory Toxicity : 0.034
Bioconcentration Factor : 0.474
IGC50 : 2.362
LC50FM : 3.517
LC50DM : 2.999
NR-AR : 0.046
NR-AR-LBD: 0.007
NR-AhR : 0.013
NR-Aromatase : 0.014
NR-ER : 0.091
NR-ER-LBD : 0.008
NR-PPAR-gamma : 0.006
SR-ARE : 0.025
SR-ATAD5 : 0.013
SR-HSE : 0.028
SR-MMP : 0.002
SR-p53 : 0.007
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 10.213
t1/2 : 0.895
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