Canonical Smiles : CC(=CCCC(=CC=O)C)C
Inchi Key : WTEVQBCEXWBHNA-JXMROGBWSA-N
IUPAC : (2E)-3,7-dimethylocta-2,6-dienal
Pubchem ID : 638011
Smiles : CC(C)=CCCC(C)=CC=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 152.12
Volume : 182.397
Density : 0.834
nHA : 1
nHD : 0
nRot : 4
nRing : 0
Max Ring : 0
nHet: 1
fChar : 0
nRig : 3
Flexibility : 1.333
Stereo Centers : 0
TPSA : 17.07
logS : -2.382
logP: 2.792
logD7.4 : 1.761
ABSORPTION
Caco-2 Permeability : -4.311
MDCK Permeability : 0.0000274785
Pgp-inhibitor : 0.004
Pgp-substrate : 0.008
HIA : 0.012
F20% : 0.051
F30% : 0.009
DISTRIBUTION
PPB : 0.859005
VD : 2.515
BBB Penetration : 0.976
Fu : 0.163979
METABOLISM
CYP 1A2 inhibitor : 0.676
CYP 1A2 substrate : 0.668
CYP 2C19 inhibitor : 0.378
CYP 2C19 substrate : 0.886
CYP 2C9 inhibitor : 0.122
CYP 2C9 substrate : 0.895
CYP 2D6 inhibitor : 0.094
CYP 2D6 substrate : 0.684
CYP 3A4 inhibitor : 0.021
CYP 3A4 substrate : 0.246
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MEDICINAL CHEMISTRY
QED : 0.344
SAscore : 2.876
Fsp : 0.5
MCE-18 : 0
NPscore : 2.645
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.016
H-HT : 0.645
DILI : 0.045
AMES Toxicity : 0.114
Rat Oral Acute Toxicity : 0.034
FDAMDD : 0.047
Skin Sensitization : 0.95
Carcinogencity : 0.76
Eye Corrosion : 0.96
Eye Irritation : 0.978
Respiratory Toxicity : 0.921
Bioconcentration Factor : 1.429
IGC50 : 3.486
LC50FM : 5.06
LC50DM : 5.485
NR-AR : 0.008
NR-AR-LBD: 0.003
NR-AhR : 0.013
NR-Aromatase : 0.004
NR-ER : 0.08
NR-ER-LBD : 0.01
NR-PPAR-gamma : 0.003
SR-ARE : 0.045
SR-ATAD5 : 0.006
SR-HSE : 0.077
SR-MMP : 0.016
SR-p53 : 0.008
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 2
EXCRETION
CL : 3.461
t1/2 : 0.775
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