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Details of : Pentadecanoic Acid
Canonical Smiles : CCCCCCCCCCCCCCC(=O)O
Inchi Key : WQEPLUUGTLDZJY-UHFFFAOYSA-N
IUPAC : pentadecanoic acid
Pubchem ID : 13849
Smiles : CCCCCCCCCCCCCCC(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 242.22
Volume : 282.94
Density : 0.856
nHA : 2
nHD : 1
nRot : 13
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 1
Flexibility : 13
Stereo Centers : 0
TPSA : 37.3
logS : -4.814
logP: 6.283
logD7.4 : 3.135
ABSORPTION
Caco-2 Permeability : -4.996
MDCK Permeability : 0.0000266798
Pgp-inhibitor : 0.017
Pgp-substrate : 0
HIA : 0.005
F20% : 0.7
F30% : 0.989
DISTRIBUTION
PPB : 0.986521
VD : 0.514
BBB Penetration : 0.094
Fu : 0.011166
METABOLISM
CYP 1A2 inhibitor : 0.298
CYP 1A2 substrate : 0.199
CYP 2C19 inhibitor : 0.146
CYP 2C19 substrate : 0.154
CYP 2C9 inhibitor : 0.213
CYP 2C9 substrate : 0.988
CYP 2D6 inhibitor : 0.007
CYP 2D6 substrate : 0.06
CYP 3A4 inhibitor : 0.02
CYP 3A4 substrate : 0.021
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MEDICINAL CHEMISTRY
QED : 0.453
SAscore : 1.664
Fsp : 0.933
MCE-18 : 0
NPscore : 0.408
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.047
H-HT : 0.028
DILI : 0.043
AMES Toxicity : 0.005
Rat Oral Acute Toxicity : 0.033
FDAMDD : 0.015
Skin Sensitization : 0.869
Carcinogencity : 0.07
Eye Corrosion : 0.978
Eye Irritation : 0.981
Respiratory Toxicity : 0.873
Bioconcentration Factor : 0.988
IGC50 : 5.023
LC50FM : 5.259
LC50DM : 4.241
NR-AR : 0.317
NR-AR-LBD: 0.002
NR-AhR : 0.009
NR-Aromatase : 0.035
NR-ER : 0.278
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.976
SR-ARE : 0.198
SR-ATAD5 : 0.005
SR-HSE : 0.138
SR-MMP : 0.144
SR-p53 : 0.024
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 : 2.343
t1/2 : 0.67
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