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Plant List having: 1,9-Cis-Heptadecadiene-4,6-Diyn-3-Ol | 1 | Begonia palmata |
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Details of : 1,9-Cis-Heptadecadiene-4,6-Diyn-3-Ol
Canonical Smiles : CCCCCCCC=CCC#CC#CC(C=C)O
Inchi Key : UGJAEDFOKNAMQD-ZHACJKMWSA-N
IUPAC : (9E)-heptadeca-1,9-dien-4,6-diyn-3-ol
Pubchem ID : 5353620
Smiles : C=CC(O)C#CC#CCC=CCCCCCCC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 244.18
Volume : 295.56
Density : 0.826
nHA : 1
nHD : 1
nRot : 8
nRing : 0
Max Ring : 0
nHet: 1
fChar : 0
nRig : 4
Flexibility : 2
Stereo Centers : 1
TPSA : 20.23
logS : -5.093
logP: 5.514
logD7.4 : 3.993
ABSORPTION
Caco-2 Permeability : -3.974
MDCK Permeability : 0.0000297011
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.011
F20% : 0.013
F30% : 0.991
DISTRIBUTION
PPB : 1.00745
VD : 1.557
BBB Penetration : 0.023
Fu : 0.0116207
METABOLISM
CYP 1A2 inhibitor : 0.95
CYP 1A2 substrate : 0.332
CYP 2C19 inhibitor : 0.916
CYP 2C19 substrate : 0.414
CYP 2C9 inhibitor : 0.888
CYP 2C9 substrate : 0.987
CYP 2D6 inhibitor : 0.091
CYP 2D6 substrate : 0.446
CYP 3A4 inhibitor : 0.819
CYP 3A4 substrate : 0.104
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MEDICINAL CHEMISTRY
QED : 0.391
SAscore : 3.77
Fsp : 0.529
MCE-18 : 1
NPscore : 2.956
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0
H-HT : 0.051
DILI : 0.877
AMES Toxicity : 0.517
Rat Oral Acute Toxicity : 0.902
FDAMDD : 0.97
Skin Sensitization : 0.948
Carcinogencity : 0.75
Eye Corrosion : 0.929
Eye Irritation : 0.987
Respiratory Toxicity : 0.95
Bioconcentration Factor : 2.61
IGC50 : 5.063
LC50FM : 6.266
LC50DM : 6.538
NR-AR : 0.016
NR-AR-LBD: 0.008
NR-AhR : 0.067
NR-Aromatase : 0.891
NR-ER : 0.103
NR-ER-LBD : 0.011
NR-PPAR-gamma : 0.797
SR-ARE : 0.676
SR-ATAD5 : 0.008
SR-HSE : 0.808
SR-MMP : 0.74
SR-p53 : 0.808
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 2
FAF-Drugs4 Rule : 4
EXCRETION
CL : 6.165
t1/2 : 0.103
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