Canonical Smiles : CCCCCC=CC=O
Inchi Key : LVBXEMGDVWVTGY-VOTSOKGWSA-N
IUPAC : (E)-oct-2-enal
Pubchem ID : 5283324
Smiles : CCCCCC=CC=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 126.1
Volume : 150.442
Density : 0.838
nHA : 1
nHD : 0
nRot : 5
nRing : 0
Max Ring : 0
nHet: 1
fChar : 0
nRig : 2
Flexibility : 2.5
Stereo Centers : 0
TPSA : 17.07
logS : -2.317
logP: 2.778
logD7.4 : 2.34
ABSORPTION
Caco-2 Permeability : -4.344
MDCK Permeability : 0.0000277405
Pgp-inhibitor : 0
Pgp-substrate : 0.007
HIA : 0.007
F20% : 0.026
F30% : 0.646
DISTRIBUTION
PPB : 0.797299
VD : 1.033
BBB Penetration : 0.999
Fu : 0.217946
METABOLISM
CYP 1A2 inhibitor : 0.86
CYP 1A2 substrate : 0.784
CYP 2C19 inhibitor : 0.349
CYP 2C19 substrate : 0.843
CYP 2C9 inhibitor : 0.117
CYP 2C9 substrate : 0.9
CYP 2D6 inhibitor : 0.041
CYP 2D6 substrate : 0.635
CYP 3A4 inhibitor : 0.037
CYP 3A4 substrate : 0.186
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MEDICINAL CHEMISTRY
QED : 0.314
SAscore : 2.447
Fsp : 0.625
MCE-18 : 0
NPscore : 2.355
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 : 0.021
H-HT : 0.426
DILI : 0.041
AMES Toxicity : 0.318
Rat Oral Acute Toxicity : 0.931
FDAMDD : 0.608
Skin Sensitization : 0.964
Carcinogencity : 0.814
Eye Corrosion : 0.983
Eye Irritation : 0.988
Respiratory Toxicity : 0.962
Bioconcentration Factor : 1.32
IGC50 : 4.319
LC50FM : 5.089
LC50DM : 5.344
NR-AR : 0.014
NR-AR-LBD: 0.005
NR-AhR : 0.007
NR-Aromatase : 0.01
NR-ER : 0.07
NR-ER-LBD : 0.008
NR-PPAR-gamma : 0.007
SR-ARE : 0.123
SR-ATAD5 : 0.006
SR-HSE : 0.109
SR-MMP : 0.013
SR-p53 : 0.92
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 : 4.644
t1/2 : 0.671
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