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Details of : Valeric acid
Canonical Smiles : CCCCC(=O)O
Inchi Key : NQPDZGIKBAWPEJ-UHFFFAOYSA-N
IUPAC : pentanoic acid
Pubchem ID : 7991
Smiles : CCCCC(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 102.07
Volume : 109.98
Density : 0.928
nHA : 2
nHD : 1
nRot : 3
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 1
Flexibility : 3
Stereo Centers : 0
TPSA : 37.3
logS : -0.623
logP: 1.354
logD7.4 : 0.978
ABSORPTION
Caco-2 Permeability : -4.754
MDCK Permeability : 0.0000888499
Pgp-inhibitor : 0.005
Pgp-substrate : 0.004
HIA : 0.01
F20% : 0.002
F30% : 0.054
DISTRIBUTION
PPB : 0.574294
VD : 0.244
BBB Penetration : 0.88
Fu : 0.50916
METABOLISM
CYP 1A2 inhibitor : 0.036
CYP 1A2 substrate : 0.315
CYP 2C19 inhibitor : 0.026
CYP 2C19 substrate : 0.238
CYP 2C9 inhibitor : 0.008
CYP 2C9 substrate : 0.936
CYP 2D6 inhibitor : 0.013
CYP 2D6 substrate : 0.224
CYP 3A4 inhibitor : 0.008
CYP 3A4 substrate : 0.046
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MEDICINAL CHEMISTRY
QED : 0.582
SAscore : 1.486
Fsp : 0.8
MCE-18 : 0
NPscore : 0.563
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 : 0.011
H-HT : 0.077
DILI : 0.052
AMES Toxicity : 0.009
Rat Oral Acute Toxicity : 0.117
FDAMDD : 0.018
Skin Sensitization : 0.186
Carcinogencity : 0.178
Eye Corrosion : 0.983
Eye Irritation : 0.991
Respiratory Toxicity : 0.073
Bioconcentration Factor : 0.339
IGC50 : 2.639
LC50FM : 2.704
LC50DM : 3.445
NR-AR : 0.061
NR-AR-LBD: 0.005
NR-AhR : 0.018
NR-Aromatase : 0.005
NR-ER : 0.077
NR-ER-LBD : 0.009
NR-PPAR-gamma : 0.444
SR-ARE : 0.038
SR-ATAD5 : 0.007
SR-HSE : 0.02
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 : 6.537
t1/2 : 0.803
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