Plant List having: 2- Nonenal

Sl. No. Plant Name
1 Fagopyrum esculantum


Details of : 2- Nonenal

Canonical Smiles : CCCCCCC=CC=O

Inchi Key : BSAIUMLZVGUGKX-BQYQJAHWSA-N

IUPAC : (E)-non-2-enal

Pubchem ID : 5283335

Smiles : CCCCCCC=CC=O

Click here to download sdf file

PHYSICOCHEMICAL PROPERTIES

Molecular Weight : 140.12
Volume : 167.738
Density : 0.835
nHA : 1
nHD : 0
nRot : 6
nRing : 0
Max Ring : 0
nHet: 1
fChar : 0
nRig : 2
Flexibility : 3
Stereo Centers : 0
TPSA : 17.07
logS : -2.733
logP: 3.292
logD7.4 : 2.671
ABSORPTION

Caco-2 Permeability : -4.389
MDCK Permeability : 0.0000271884
Pgp-inhibitor : 0.001
Pgp-substrate : 0.005
HIA : 0.006
F20% : 0.173
F30% : 0.871
DISTRIBUTION

PPB : 0.863975
VD : 1.053
BBB Penetration : 0.998
Fu : 0.152526
METABOLISM

CYP 1A2 inhibitor : 0.909
CYP 1A2 substrate : 0.757
CYP 2C19 inhibitor : 0.474
CYP 2C19 substrate : 0.834
CYP 2C9 inhibitor : 0.216
CYP 2C9 substrate : 0.916
CYP 2D6 inhibitor : 0.052
CYP 2D6 substrate : 0.581
CYP 3A4 inhibitor : 0.057
CYP 3A4 substrate : 0.165
MEDICINAL CHEMISTRY

QED : 0.315
SAscore : 2.365
Fsp : 0.667
MCE-18 : 0
NPscore : 2.226
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY

hERG Blockers : 0.023
H-HT : 0.432
DILI : 0.04
AMES Toxicity : 0.286
Rat Oral Acute Toxicity : 0.884
FDAMDD : 0.609
Skin Sensitization : 0.967
Carcinogencity : 0.769
Eye Corrosion : 0.985
Eye Irritation : 0.986
Respiratory Toxicity : 0.963
Bioconcentration Factor : 1.592
IGC50 : 4.517
LC50FM : 5.281
LC50DM : 5.447
NR-AR : 0.014
NR-AR-LBD: 0.004
NR-AhR : 0.006
NR-Aromatase : 0.012
NR-ER : 0.073
NR-ER-LBD : 0.007
NR-PPAR-gamma : 0.01
SR-ARE : 0.096
SR-ATAD5 : 0.005
SR-HSE : 0.138
SR-MMP : 0.015
SR-p53 : 0.913
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 : 3.969
t1/2 : 0.609