Canonical Smiles : Cc(=Ccc=C(C)Cc=O)C
Inchi Key : Ojlmarcqpsgyne-Pohahgresa-N
IUPAC : (3Z)-3,7-Dimethylocta-3,6-Dienal
Pubchem ID : 20837773
Smiles : CC(C)=CCC=C(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 : -2.648
logP: 3.078
logD7.4 : 2.288
ABSORPTION
Caco-2 Permeability : -4.507
MDCK Permeability : 0.0000180812
Pgp-inhibitor : 0.05
Pgp-substrate : 0.004
HIA : 0.006
F20% : 0.929
F30% : 0.949
DISTRIBUTION
PPB : 0.662524
VD : 3.72
BBB Penetration : 0.99
Fu : 0.233969
METABOLISM
CYP 1A2 inhibitor : 0.587
CYP 1A2 substrate : 0.127
CYP 2C19 inhibitor : 0.139
CYP 2C19 substrate : 0.401
CYP 2C9 inhibitor : 0.03
CYP 2C9 substrate : 0.499
CYP 2D6 inhibitor : 0.036
CYP 2D6 substrate : 0.149
CYP 3A4 inhibitor : 0.048
CYP 3A4 substrate : 0.196
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MEDICINAL CHEMISTRY
QED : 0.447
SAscore : 3.356
Fsp : 0.5
MCE-18 : 0
NPscore : 2.574
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.004
H-HT : 0.928
DILI : 0.039
AMES Toxicity : 0.599
Rat Oral Acute Toxicity : 0.017
FDAMDD : 0.026
Skin Sensitization : 0.957
Carcinogencity : 0.9
Eye Corrosion : 0.982
Eye Irritation : 0.99
Respiratory Toxicity : 0.937
Bioconcentration Factor : 0.764
IGC50 : 2.778
LC50FM : 4.484
LC50DM : 5.301
NR-AR : 0.007
NR-AR-LBD: 0.005
NR-AhR : 0.017
NR-Aromatase : 0.012
NR-ER : 0.084
NR-ER-LBD : 0.067
NR-PPAR-gamma : 0.006
SR-ARE : 0.076
SR-ATAD5 : 0.006
SR-HSE : 0.574
SR-MMP : 0.058
SR-p53 : 0.104
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 : 14.21
t1/2 : 0.665
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