Canonical Smiles : CCCCCCCCCC(=O)O
Inchi Key : GHVNFZFCNZKVNT-UHFFFAOYSA-N
IUPAC : decanoic acid
Pubchem ID : 2969
Smiles : CCCCCCCCCC(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 172.15
Volume : 196.46
Density : 0.876
nHA : 2
nHD : 1
nRot : 8
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 1
Flexibility : 8
Stereo Centers : 0
TPSA : 37.3
logS : -3.008
logP: 3.828
logD7.4 : 2.232
ABSORPTION
Caco-2 Permeability : -4.849
MDCK Permeability : 0.0000321844
Pgp-inhibitor : 0.043
Pgp-substrate : 0.001
HIA : 0.005
F20% : 0.87
F30% : 0.965
DISTRIBUTION
PPB : 0.943709
VD : 0.265
BBB Penetration : 0.773
Fu : 0.0451
METABOLISM
CYP 1A2 inhibitor : 0.084
CYP 1A2 substrate : 0.397
CYP 2C19 inhibitor : 0.028
CYP 2C19 substrate : 0.627
CYP 2C9 inhibitor : 0.118
CYP 2C9 substrate : 0.975
CYP 2D6 inhibitor : 0.008
CYP 2D6 substrate : 0.117
CYP 3A4 inhibitor : 0.008
CYP 3A4 substrate : 0.036
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MEDICINAL CHEMISTRY
QED : 0.571
SAscore : 1.533
Fsp : 0.9
MCE-18 : 0
NPscore : 0.578
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.02
H-HT : 0.039
DILI : 0.044
AMES Toxicity : 0.006
Rat Oral Acute Toxicity : 0.071
FDAMDD : 0.018
Skin Sensitization : 0.453
Carcinogencity : 0.122
Eye Corrosion : 0.981
Eye Irritation : 0.988
Respiratory Toxicity : 0.527
Bioconcentration Factor : 0.407
IGC50 : 3.751
LC50FM : 3.707
LC50DM : 3.762
NR-AR : 0.224
NR-AR-LBD: 0.003
NR-AhR : 0.012
NR-Aromatase : 0.016
NR-ER : 0.132
NR-ER-LBD : 0.007
NR-PPAR-gamma : 0.951
SR-ARE : 0.094
SR-ATAD5 : 0.007
SR-HSE : 0.031
SR-MMP : 0.026
SR-p53 : 0.011
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 : 2.688
t1/2 : 0.795
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