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Plant Name |
Plant List having: (2E,6Z)-Nona-2,6-dien-1-ol | 1 | Cucumis sativus |
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Details of : (2E,6Z)-Nona-2,6-dien-1-ol
Canonical Smiles : CCC=CCCC=CCO
Inchi Key : AMXYRHBJZOVHOL-ODYTWBPASA-N
IUPAC : (2E,6Z)-nona-2,6-dien-1-ol
Pubchem ID : 5362833
Smiles : CCC=CCCC=CCO
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 140.12
Volume : 167.738
Density : 0.835
nHA : 1
nHD : 1
nRot : 5
nRing : 0
Max Ring : 0
nHet: 1
fChar : 0
nRig : 2
Flexibility : 2.5
Stereo Centers : 0
TPSA : 20.23
logS : -1.85
logP: 2.749
logD7.4 : 2.373
ABSORPTION
Caco-2 Permeability : -4.208
MDCK Permeability : 0.000313059
Pgp-inhibitor : 0
Pgp-substrate : 0.398
HIA : 0.004
F20% : 0.003
F30% : 0.945
DISTRIBUTION
PPB : 0.76102
VD : 0.932
BBB Penetration : 0.915
Fu : 0.215954
METABOLISM
CYP 1A2 inhibitor : 0.438
CYP 1A2 substrate : 0.33
CYP 2C19 inhibitor : 0.033
CYP 2C19 substrate : 0.189
CYP 2C9 inhibitor : 0.013
CYP 2C9 substrate : 0.846
CYP 2D6 inhibitor : 0.011
CYP 2D6 substrate : 0.39
CYP 3A4 inhibitor : 0.058
CYP 3A4 substrate : 0.14
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MEDICINAL CHEMISTRY
QED : 0.459
SAscore : 2.918
Fsp : 0.556
MCE-18 : 0
NPscore : 2.313
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.008
H-HT : 0.008
DILI : 0.009
AMES Toxicity : 0.012
Rat Oral Acute Toxicity : 0.023
FDAMDD : 0.011
Skin Sensitization : 0.959
Carcinogencity : 0.136
Eye Corrosion : 0.915
Eye Irritation : 0.993
Respiratory Toxicity : 0.058
Bioconcentration Factor : 0.788
IGC50 : 2.508
LC50FM : 4
LC50DM : 3.153
NR-AR : 0.353
NR-AR-LBD: 0.01
NR-AhR : 0.012
NR-Aromatase : 0.012
NR-ER : 0.066
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.018
SR-ARE : 0.042
SR-ATAD5 : 0.006
SR-HSE : 0.478
SR-MMP : 0.023
SR-p53 : 0.006
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 10.398
t1/2 : 0.845
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