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Details of : Butyl-Valerianate
Canonical Smiles : Ccccc(=O)Occcc
Inchi Key : Okjadyktjjgkdx-Uhfffaoysa-N
IUPAC : Butyl Pentanoate
Pubchem ID : 61137
Smiles : CCCCOC(=O)CCCC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 158.13
Volume : 179.164
Density : 0.883
nHA : 2
nHD : 0
nRot : 7
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 1
Flexibility : 7
Stereo Centers : 0
TPSA : 26.3
logS : -3.097
logP: 3.293
logD7.4 : 3.056
ABSORPTION
Caco-2 Permeability : -4.34
MDCK Permeability : 0.0000305147
Pgp-inhibitor : 0.169
Pgp-substrate : 0.008
HIA : 0.002
F20% : 0.63
F30% : 0.877
DISTRIBUTION
PPB : 0.836767
VD : 0.555
BBB Penetration : 0.933
Fu : 0.243057
METABOLISM
CYP 1A2 inhibitor : 0.984
CYP 1A2 substrate : 0.662
CYP 2C19 inhibitor : 0.772
CYP 2C19 substrate : 0.547
CYP 2C9 inhibitor : 0.497
CYP 2C9 substrate : 0.702
CYP 2D6 inhibitor : 0.047
CYP 2D6 substrate : 0.139
CYP 3A4 inhibitor : 0.101
CYP 3A4 substrate : 0.182
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MEDICINAL CHEMISTRY
QED : 0.438
SAscore : 1.662
Fsp : 0.889
MCE-18 : 0
NPscore : 0.029
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.091
H-HT : 0.023
DILI : 0.095
AMES Toxicity : 0.006
Rat Oral Acute Toxicity : 0.072
FDAMDD : 0.017
Skin Sensitization : 0.814
Carcinogencity : 0.275
Eye Corrosion : 0.972
Eye Irritation : 0.983
Respiratory Toxicity : 0.219
Bioconcentration Factor : 0.658
IGC50 : 3.534
LC50FM : 3.977
LC50DM : 3.891
NR-AR : 0.2
NR-AR-LBD: 0.004
NR-AhR : 0.007
NR-Aromatase : 0.016
NR-ER : 0.123
NR-ER-LBD : 0.009
NR-PPAR-gamma : 0.017
SR-ARE : 0.019
SR-ATAD5 : 0.008
SR-HSE : 0.077
SR-MMP : 0.003
SR-p53 : 0.007
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 : 11.853
t1/2 : 0.818
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