Canonical Smiles : Cccccccccccc(=O)O
Inchi Key : Poulhzvokoajma-Uhfffaoysa-N
IUPAC : Dodecanoic Acid
Pubchem ID : 3893
Smiles : CCCCCCCCCCCC(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 200.18
Volume : 231.052
Density : 0.866
nHA : 2
nHD : 1
nRot : 10
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 1
Flexibility : 10
Stereo Centers : 0
TPSA : 37.3
logS : -3.578
logP: 4.793
logD7.4 : 2.622
ABSORPTION
Caco-2 Permeability : -4.898
MDCK Permeability : 0.000030481
Pgp-inhibitor : 0.064
Pgp-substrate : 0
HIA : 0.005
F20% : 0.839
F30% : 0.979
DISTRIBUTION
PPB : 0.968071
VD : 0.315
BBB Penetration : 0.477
Fu : 0.0195784
METABOLISM
CYP 1A2 inhibitor : 0.149
CYP 1A2 substrate : 0.253
CYP 2C19 inhibitor : 0.044
CYP 2C19 substrate : 0.399
CYP 2C9 inhibitor : 0.231
CYP 2C9 substrate : 0.982
CYP 2D6 inhibitor : 0.007
CYP 2D6 substrate : 0.09
CYP 3A4 inhibitor : 0.012
CYP 3A4 substrate : 0.03
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MEDICINAL CHEMISTRY
QED : 0.541
SAscore : 1.584
Fsp : 0.917
MCE-18 : 0
NPscore : 0.495
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 : 0.028
H-HT : 0.034
DILI : 0.042
AMES Toxicity : 0.006
Rat Oral Acute Toxicity : 0.05
FDAMDD : 0.016
Skin Sensitization : 0.643
Carcinogencity : 0.099
Eye Corrosion : 0.98
Eye Irritation : 0.986
Respiratory Toxicity : 0.748
Bioconcentration Factor : 0.524
IGC50 : 4.402
LC50FM : 4.462
LC50DM : 3.939
NR-AR : 0.272
NR-AR-LBD: 0.003
NR-AhR : 0.01
NR-Aromatase : 0.026
NR-ER : 0.197
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.967
SR-ARE : 0.135
SR-ATAD5 : 0.006
SR-HSE : 0.045
SR-MMP : 0.049
SR-p53 : 0.016
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 : 2.259
t1/2 : 0.772
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