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Details of : 9,12-Octadecadienal
Canonical Smiles : CCCCCC=CCC=CCCCCCCCC=O
Inchi Key : HXLZULGRVFOIDK-AVQMFFATSA-N
IUPAC : (9E,12E)-octadeca-9,12-dienal
Pubchem ID : 5283383
Smiles : CCCCCC=CCC=CCCCCCCCC=O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 264.25
Volume : 320.765
Density : 0.824
nHA : 1
nHD : 0
nRot : 14
nRing : 0
Max Ring : 0
nHet: 1
fChar : 0
nRig : 3
Flexibility : 4.667
Stereo Centers : 0
TPSA : 17.07
logS : -5.897
logP: 6.622
logD7.4 : 4.349
ABSORPTION
Caco-2 Permeability : -4.631
MDCK Permeability : 0.0000131011
Pgp-inhibitor : 0
Pgp-substrate : 0.014
HIA : 0.006
F20% : 0.011
F30% : 0.805
DISTRIBUTION
PPB : 0.956854
VD : 3.334
BBB Penetration : 0.943
Fu : 0.0240313
METABOLISM
CYP 1A2 inhibitor : 0.711
CYP 1A2 substrate : 0.176
CYP 2C19 inhibitor : 0.468
CYP 2C19 substrate : 0.06
CYP 2C9 inhibitor : 0.391
CYP 2C9 substrate : 0.94
CYP 2D6 inhibitor : 0.358
CYP 2D6 substrate : 0.237
CYP 3A4 inhibitor : 0.519
CYP 3A4 substrate : 0.044
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MEDICINAL CHEMISTRY
QED : 0.214
SAscore : 2.505
Fsp : 0.722
MCE-18 : 0
NPscore : 1.379
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.078
H-HT : 0.005
DILI : 0.016
AMES Toxicity : 0.231
Rat Oral Acute Toxicity : 0.005
FDAMDD : 0.036
Skin Sensitization : 0.987
Carcinogencity : 0.297
Eye Corrosion : 0.996
Eye Irritation : 0.971
Respiratory Toxicity : 0.942
Bioconcentration Factor : 2.852
IGC50 : 4.97
LC50FM : 5.449
LC50DM : 5.271
NR-AR : 0.11
NR-AR-LBD: 0.004
NR-AhR : 0.023
NR-Aromatase : 0.622
NR-ER : 0.198
NR-ER-LBD : 0.005
NR-PPAR-gamma : 0.783
SR-ARE : 0.181
SR-ATAD5 : 0.006
SR-HSE : 0.834
SR-MMP : 0.887
SR-p53 : 0.615
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 1
EXCRETION
CL : 5.622
t1/2 : 0.184
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