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Details of : Hexadecenoic
Canonical Smiles : Ccccccc=Ccccccccc(=O)O
Inchi Key : Secpzkhbenqxjg-Bqyqjahwsa-N
IUPAC : (E)-Hexadec-9-Enoic Acid
Pubchem ID : 5282745
Smiles : CCCCCCC=CCCCCCCCC(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 254.22
Volume : 297.6
Density : 0.854
nHA : 2
nHD : 1
nRot : 13
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 2
Flexibility : 6.5
Stereo Centers : 0
TPSA : 37.3
logS : -4.791
logP: 6.293
logD7.4 : 3.319
ABSORPTION
Caco-2 Permeability : -4.859
MDCK Permeability : 0.0000254111
Pgp-inhibitor : 0.001
Pgp-substrate : 0.001
HIA : 0.007
F20% : 0.082
F30% : 0.408
DISTRIBUTION
PPB : 0.983955
VD : 0.532
BBB Penetration : 0.215
Fu : 0.0138146
METABOLISM
CYP 1A2 inhibitor : 0.248
CYP 1A2 substrate : 0.189
CYP 2C19 inhibitor : 0.088
CYP 2C19 substrate : 0.109
CYP 2C9 inhibitor : 0.332
CYP 2C9 substrate : 0.987
CYP 2D6 inhibitor : 0.006
CYP 2D6 substrate : 0.085
CYP 3A4 inhibitor : 0.038
CYP 3A4 substrate : 0.021
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MEDICINAL CHEMISTRY
QED : 0.356
SAscore : 2.011
Fsp : 0.812
MCE-18 : 0
NPscore : 0.966
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.027
H-HT : 0.021
DILI : 0.013
AMES Toxicity : 0.005
Rat Oral Acute Toxicity : 0.019
FDAMDD : 0.014
Skin Sensitization : 0.944
Carcinogencity : 0.101
Eye Corrosion : 0.979
Eye Irritation : 0.978
Respiratory Toxicity : 0.677
Bioconcentration Factor : 0.85
IGC50 : 4.635
LC50FM : 4.993
LC50DM : 4.231
NR-AR : 0.554
NR-AR-LBD: 0.003
NR-AhR : 0.009
NR-Aromatase : 0.111
NR-ER : 0.19
NR-ER-LBD : 0.01
NR-PPAR-gamma : 0.981
SR-ARE : 0.245
SR-ATAD5 : 0.006
SR-HSE : 0.327
SR-MMP : 0.369
SR-p53 : 0.047
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 : 2.627
t1/2 : 0.673
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