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Plant Name |
Plant List having: 18-hydroxy-9S,10R-epoxy-octadecanoic acid; | 1 | Solanum myriacanthum |
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Details of : 18-hydroxy-9S,10R-epoxy-octadecanoic acid;
Canonical Smiles : C(CCCCO)CCCC1C(O1)CCCCCCCC(=O)O
Inchi Key : ITTPZDMHCNGAGQ-SJORKVTESA-N
IUPAC : 8-[(2S,3R)-3-(8-hydroxyoctyl)oxiran-2-yl]octanoic acid
Pubchem ID : 16061046
Smiles : C(CCCCO)CCCC1C(O1)CCCCCCCC(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 314.25
Volume : 343.852
Density : 0.914
nHA : 4
nHD : 2
nRot : 16
nRing : 1
Max Ring : 3
nHet: 4
fChar : 0
nRig : 4
Flexibility : 4
Stereo Centers : 2
TPSA : 70.06
logS : -3.558
logP: 4.305
logD7.4 : 2.375
ABSORPTION
Caco-2 Permeability : -5.256
MDCK Permeability : 0.0000416554
Pgp-inhibitor : 0.31
Pgp-substrate : 0
HIA : 0.018
F20% : 0.295
F30% : 0.945
DISTRIBUTION
PPB : 0.958061
VD : 0.427
BBB Penetration : 0.215
Fu : 0.0150807
METABOLISM
CYP 1A2 inhibitor : 0.025
CYP 1A2 substrate : 0.231
CYP 2C19 inhibitor : 0.027
CYP 2C19 substrate : 0.104
CYP 2C9 inhibitor : 0.087
CYP 2C9 substrate : 0.968
CYP 2D6 inhibitor : 0.003
CYP 2D6 substrate : 0.086
CYP 3A4 inhibitor : 0.011
CYP 3A4 substrate : 0.021
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MEDICINAL CHEMISTRY
QED : 0.329
SAscore : 2.973
Fsp : 0.944
MCE-18 : 12.686
NPscore : 0.985
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 : 0.019
H-HT : 0.112
DILI : 0.029
AMES Toxicity : 0.019
Rat Oral Acute Toxicity : 0.029
FDAMDD : 0.026
Skin Sensitization : 0.939
Carcinogencity : 0.118
Eye Corrosion : 0.088
Eye Irritation : 0.788
Respiratory Toxicity : 0.541
Bioconcentration Factor : 0.544
IGC50 : 4.879
LC50FM : 4.168
LC50DM : 3.961
NR-AR : 0.201
NR-AR-LBD: 0.003
NR-AhR : 0.006
NR-Aromatase : 0.894
NR-ER : 0.242
NR-ER-LBD : 0.007
NR-PPAR-gamma : 0.98
SR-ARE : 0.368
SR-ATAD5 : 0.005
SR-HSE : 0.326
SR-MMP : 0.402
SR-p53 : 0.386
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 5
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 2
Non Biodegradable Rule : 2
SureChEMBL Rule : 2
FAF-Drugs4 Rule : 1
EXCRETION
CL : 3.85
t1/2 : 0.749
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