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Details of : N-Butyl-Lactate
Canonical Smiles : CCCCOC(=O)C(C)O
Inchi Key : MRABAEUHTLLEML-UHFFFAOYSA-N
IUPAC : butyl 2-hydroxypropanoate
Pubchem ID : 8738
Smiles : CCCCOC(=O)C(C)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 146.09
Volume : 153.363
Density : 0.953
nHA : 3
nHD : 1
nRot : 5
nRing : 0
Max Ring : 0
nHet: 3
fChar : 0
nRig : 1
Flexibility : 5
Stereo Centers : 1
TPSA : 46.53
logS : -0.443
logP: 0.798
logD7.4 : 0.767
ABSORPTION
Caco-2 Permeability : -4.233
MDCK Permeability : 0.0000524157
Pgp-inhibitor : 0
Pgp-substrate : 0.026
HIA : 0.004
F20% : 0.107
F30% : 0.814
DISTRIBUTION
PPB : 0.214353
VD : 0.928
BBB Penetration : 0.857
Fu : 0.799224
METABOLISM
CYP 1A2 inhibitor : 0.289
CYP 1A2 substrate : 0.326
CYP 2C19 inhibitor : 0.102
CYP 2C19 substrate : 0.799
CYP 2C9 inhibitor : 0.025
CYP 2C9 substrate : 0.521
CYP 2D6 inhibitor : 0.006
CYP 2D6 substrate : 0.208
CYP 3A4 inhibitor : 0.01
CYP 3A4 substrate : 0.192
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MEDICINAL CHEMISTRY
QED : 0.469
SAscore : 2.507
Fsp : 0.857
MCE-18 : 2
NPscore : 0.202
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 : 0.04
H-HT : 0.016
DILI : 0.067
AMES Toxicity : 0.014
Rat Oral Acute Toxicity : 0.008
FDAMDD : 0.012
Skin Sensitization : 0.314
Carcinogencity : 0.017
Eye Corrosion : 0.602
Eye Irritation : 0.984
Respiratory Toxicity : 0.146
Bioconcentration Factor : 0.469
IGC50 : 2.082
LC50FM : 3.178
LC50DM : 2.559
NR-AR : 0.653
NR-AR-LBD: 0.013
NR-AhR : 0.007
NR-Aromatase : 0.021
NR-ER : 0.076
NR-ER-LBD : 0.008
NR-PPAR-gamma : 0.006
SR-ARE : 0.028
SR-ATAD5 : 0.007
SR-HSE : 0.021
SR-MMP : 0.003
SR-p53 : 0.01
Acute/Aquatic Toxicity Rule : 1
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 : 6.417
t1/2 : 0.794
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