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Details of : 9-Dodecenoic acid
Canonical Smiles : CCC=CCCCCCCCC(=O)O
Inchi Key : FKLSONDBCYHMOQ-ONEGZZNKSA-N
IUPAC : (E)-dodec-9-enoic acid
Pubchem ID : 5282733
Smiles : CCC=CCCCCCCCC(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 198.16
Volume : 228.416
Density : 0.868
nHA : 2
nHD : 1
nRot : 9
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 2
Flexibility : 4.5
Stereo Centers : 0
TPSA : 37.3
logS : -3.296
logP: 4.269
logD7.4 : 2.455
ABSORPTION
Caco-2 Permeability : -4.721
MDCK Permeability : 0.0000248435
Pgp-inhibitor : 0.001
Pgp-substrate : 0.002
HIA : 0.007
F20% : 0.009
F30% : 0.095
DISTRIBUTION
PPB : 0.966438
VD : 0.344
BBB Penetration : 0.73
Fu : 0.0297697
METABOLISM
CYP 1A2 inhibitor : 0.072
CYP 1A2 substrate : 0.28
CYP 2C19 inhibitor : 0.023
CYP 2C19 substrate : 0.363
CYP 2C9 inhibitor : 0.074
CYP 2C9 substrate : 0.981
CYP 2D6 inhibitor : 0.004
CYP 2D6 substrate : 0.157
CYP 3A4 inhibitor : 0.016
CYP 3A4 substrate : 0.035
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MEDICINAL CHEMISTRY
QED : 0.452
SAscore : 2.059
Fsp : 0.75
MCE-18 : 0
NPscore : 1.487
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.011
H-HT : 0.028
DILI : 0.014
AMES Toxicity : 0.004
Rat Oral Acute Toxicity : 0.028
FDAMDD : 0.014
Skin Sensitization : 0.83
Carcinogencity : 0.212
Eye Corrosion : 0.98
Eye Irritation : 0.987
Respiratory Toxicity : 0.438
Bioconcentration Factor : 0.401
IGC50 : 3.439
LC50FM : 3.692
LC50DM : 3.83
NR-AR : 0.624
NR-AR-LBD: 0.007
NR-AhR : 0.009
NR-Aromatase : 0.02
NR-ER : 0.129
NR-ER-LBD : 0.02
NR-PPAR-gamma : 0.968
SR-ARE : 0.111
SR-ATAD5 : 0.007
SR-HSE : 0.073
SR-MMP : 0.042
SR-p53 : 0.014
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 : 3.386
t1/2 : 0.833
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