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Details of : (E,Z)-2,4-Decadienal
Canonical Smiles : CCCCCC=CC=CC=O
Inchi Key : JZQKTMZYLHNFPL-NMMTYZSQSA-N
IUPAC : (2E,4Z)-deca-2,4-dienal
Pubchem ID : 6427087
Smiles : CCCCCC=CC=CC=O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 152.12
Volume : 182.397
Density : 0.834
nHA : 1
nHD : 0
nRot : 6
nRing : 0
Max Ring : 0
nHet: 1
fChar : 0
nRig : 3
Flexibility : 2
Stereo Centers : 0
TPSA : 17.07
logS : -2.412
logP: 2.583
logD7.4 : 2.434
ABSORPTION
Caco-2 Permeability : -4.562
MDCK Permeability : 0.0000261189
Pgp-inhibitor : 0.007
Pgp-substrate : 0.003
HIA : 0.005
F20% : 0.005
F30% : 0.019
DISTRIBUTION
PPB : 0.476425
VD : 1.185
BBB Penetration : 0.992
Fu : 0.316528
METABOLISM
CYP 1A2 inhibitor : 0.457
CYP 1A2 substrate : 0.679
CYP 2C19 inhibitor : 0.095
CYP 2C19 substrate : 0.769
CYP 2C9 inhibitor : 0.031
CYP 2C9 substrate : 0.763
CYP 2D6 inhibitor : 0.028
CYP 2D6 substrate : 0.832
CYP 3A4 inhibitor : 0.05
CYP 3A4 substrate : 0.212
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MEDICINAL CHEMISTRY
QED : 0.325
SAscore : 3.009
Fsp : 0.5
MCE-18 : 0
NPscore : 2.432
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.037
H-HT : 0.414
DILI : 0.015
AMES Toxicity : 0.884
Rat Oral Acute Toxicity : 0.891
FDAMDD : 0.81
Skin Sensitization : 0.984
Carcinogencity : 0.648
Eye Corrosion : 0.984
Eye Irritation : 0.989
Respiratory Toxicity : 0.961
Bioconcentration Factor : 0.694
IGC50 : 3.741
LC50FM : 4.67
LC50DM : 5.063
NR-AR : 0.006
NR-AR-LBD: 0.015
NR-AhR : 0.058
NR-Aromatase : 0.483
NR-ER : 0.163
NR-ER-LBD : 0.008
NR-PPAR-gamma : 0.021
SR-ARE : 0.777
SR-ATAD5 : 0.009
SR-HSE : 0.922
SR-MMP : 0.202
SR-p53 : 0.994
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 2
FAF-Drugs4 Rule : 2
EXCRETION
CL : 5.601
t1/2 : 0.687
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