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Details of : E-2-Hexyl cinnamaldehyde
Canonical Smiles : CCCCCCC(=CC1=CC=CC=C1)C=O
Inchi Key : GUUHFMWKWLOQMM-NTCAYCPXSA-N
IUPAC : (2E)-2-benzylideneoctanal
Pubchem ID : 1550884
Smiles : CCCCCCC(C=O)=Cc1ccccc1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 216.15
Volume : 255.048
Density : 0.847
nHA : 1
nHD : 0
nRot : 7
nRing : 1
Max Ring : 6
nHet: 1
fChar : 0
nRig : 8
Flexibility : 0.875
Stereo Centers : 0
TPSA : 17.07
logS : -4.841
logP: 4.59
logD7.4 : 4.043
ABSORPTION
Caco-2 Permeability : -4.49
MDCK Permeability : 0.0000158561
Pgp-inhibitor : 0.011
Pgp-substrate : 0.018
HIA : 0.009
F20% : 0.407
F30% : 0.631
DISTRIBUTION
PPB : 0.957348
VD : 1.321
BBB Penetration : 0.906
Fu : 0.014684
METABOLISM
CYP 1A2 inhibitor : 0.976
CYP 1A2 substrate : 0.623
CYP 2C19 inhibitor : 0.908
CYP 2C19 substrate : 0.2
CYP 2C9 inhibitor : 0.77
CYP 2C9 substrate : 0.924
CYP 2D6 inhibitor : 0.076
CYP 2D6 substrate : 0.404
CYP 3A4 inhibitor : 0.187
CYP 3A4 substrate : 0.17
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MEDICINAL CHEMISTRY
QED : 0.378
SAscore : 2.141
Fsp : 0.4
MCE-18 : 5
NPscore : 0.609
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.034
H-HT : 0.234
DILI : 0.307
AMES Toxicity : 0.247
Rat Oral Acute Toxicity : 0.011
FDAMDD : 0.293
Skin Sensitization : 0.964
Carcinogencity : 0.389
Eye Corrosion : 0.928
Eye Irritation : 0.991
Respiratory Toxicity : 0.898
Bioconcentration Factor : 1.697
IGC50 : 4.717
LC50FM : 5.431
LC50DM : 4.603
NR-AR : 0.01
NR-AR-LBD: 0.006
NR-AhR : 0.007
NR-Aromatase : 0.025
NR-ER : 0.845
NR-ER-LBD : 0.012
NR-PPAR-gamma : 0.01
SR-ARE : 0.129
SR-ATAD5 : 0.014
SR-HSE : 0.04
SR-MMP : 0.158
SR-p53 : 0.03
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 2
EXCRETION
CL : 3.171
t1/2 : 0.532
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