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Plant List having: Conjugated-Linolenic-Acid; 6-Beta-7-Beta-Diacetoxy-13-Hydroxy-Labda-8,14-Dien | 1 | Rorippa nasturtiumaguaticum |
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Details of : Conjugated-Linolenic-Acid; 6-Beta-7-Beta-Diacetoxy-13-Hydroxy-Labda-8,14-Dien
Canonical Smiles : CC1C(C(C2=C(C1(C)CCC(C)(C=C)O)CCCC2(C)C)OC(=O)C)OC(=O)C
Inchi Key : JSGVRMXIAILPPO-CONUGEHTSA-N
IUPAC : [(1S,2R,3S,4R)-1-acetyloxy-4-[(3S)-3-hydroxy-3-methylpent-4-enyl]-3,4,8,8-tetramethyl-1,2,3,5,6,7-hexahydronaphthalen-2-yl] acetate
Pubchem ID : 38363004
Smiles : C=CC(C)(O)CCC1(C)C2=C(C(OC(C)=O)C(OC(C)=O)C1C)C(C)(C)CCC2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 406.27
Volume : 439.952
Density : 0.923
nHA : 5
nHD : 1
nRot : 8
nRing : 2
Max Ring : 10
nHet: 5
fChar : 0
nRig : 14
Flexibility : 0.571
Stereo Centers : 5
TPSA : 72.83
logS : -4.384
logP: 3.944
logD7.4 : 3.323
ABSORPTION
Caco-2 Permeability : -4.733
MDCK Permeability : 0.0000199264
Pgp-inhibitor : 0.992
Pgp-substrate : 0
HIA : 0.066
F20% : 0.008
F30% : 0.028
DISTRIBUTION
PPB : 0.880039
VD : 1.74
BBB Penetration : 0.821
Fu : 0.129222
METABOLISM
CYP 1A2 inhibitor : 0.027
CYP 1A2 substrate : 0.144
CYP 2C19 inhibitor : 0.106
CYP 2C19 substrate : 0.844
CYP 2C9 inhibitor : 0.113
CYP 2C9 substrate : 0.138
CYP 2D6 inhibitor : 0.358
CYP 2D6 substrate : 0.08
CYP 3A4 inhibitor : 0.883
CYP 3A4 substrate : 0.528
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MEDICINAL CHEMISTRY
QED : 0.51
SAscore : 4.795
Fsp : 0.75
MCE-18 : 52.381
NPscore : 2.525
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 : 0.003
H-HT : 0.283
DILI : 0.782
AMES Toxicity : 0.015
Rat Oral Acute Toxicity : 0.355
FDAMDD : 0.037
Skin Sensitization : 0.031
Carcinogencity : 0.098
Eye Corrosion : 0.004
Eye Irritation : 0.039
Respiratory Toxicity : 0.111
Bioconcentration Factor : 2.143
IGC50 : 3.345
LC50FM : 5.619
LC50DM : 4.792
NR-AR : 0.052
NR-AR-LBD: 0.053
NR-AhR : 0.005
NR-Aromatase : 0.899
NR-ER : 0.058
NR-ER-LBD : 0.357
NR-PPAR-gamma : 0.274
SR-ARE : 0.167
SR-ATAD5 : 0.015
SR-HSE : 0.452
SR-MMP : 0.762
SR-p53 : 0.825
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 2.346
t1/2 : 0.042
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