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Plant Name |
Plant List having: 19,19-Dimethyl_Eicosa-8,11-Dienoic acid | 1 | Rhus semialata |
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Details of : 19,19-Dimethyl_Eicosa-8,11-Dienoic acid
Canonical Smiles : CC(C)(C)CCCCCCC=CCC=CCCCCCCC(=O)O
Inchi Key : NNAJYCRHDZXUMQ-KQQUZDAGSA-N
IUPAC : (8E,11E)-19,19-dimethylicosa-8,11-dienoic acid
Pubchem ID : 5364968
Smiles : CC(C)(C)CCCCCCC=CCC=CCCCCCCC(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 336.3
Volume : 398.739
Density : 0.843
nHA : 2
nHD : 1
nRot : 16
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 3
Flexibility : 5.333
Stereo Centers : 0
TPSA : 37.3
logS : -6.251
logP: 7.965
logD7.4 : 4.33
ABSORPTION
Caco-2 Permeability : -4.677
MDCK Permeability : 0.0000111068
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.008
F20% : 0.009
F30% : 0.472
DISTRIBUTION
PPB : 0.995313
VD : 0.808
BBB Penetration : 0.12
Fu : 0.0166724
METABOLISM
CYP 1A2 inhibitor : 0.161
CYP 1A2 substrate : 0.176
CYP 2C19 inhibitor : 0.205
CYP 2C19 substrate : 0.066
CYP 2C9 inhibitor : 0.3
CYP 2C9 substrate : 0.995
CYP 2D6 inhibitor : 0.007
CYP 2D6 substrate : 0.118
CYP 3A4 inhibitor : 0.161
CYP 3A4 substrate : 0.019
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MEDICINAL CHEMISTRY
QED : 0.251
SAscore : 2.501
Fsp : 0.773
MCE-18 : 0
NPscore : 0.934
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 : 0.01
H-HT : 0.012
DILI : 0.007
AMES Toxicity : 0.01
Rat Oral Acute Toxicity : 0.006
FDAMDD : 0.016
Skin Sensitization : 0.963
Carcinogencity : 0.095
Eye Corrosion : 0.983
Eye Irritation : 0.962
Respiratory Toxicity : 0.797
Bioconcentration Factor : 1.951
IGC50 : 4.929
LC50FM : 4.875
LC50DM : 4.824
NR-AR : 0.405
NR-AR-LBD: 0.003
NR-AhR : 0.01
NR-Aromatase : 0.332
NR-ER : 0.162
NR-ER-LBD : 0.014
NR-PPAR-gamma : 0.982
SR-ARE : 0.407
SR-ATAD5 : 0.001
SR-HSE : 0.609
SR-MMP : 0.764
SR-p53 : 0.054
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 2.837
t1/2 : 0.443
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