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Plant Name |
Plant List having: (5r,8r,9s,10r)-12-Oxo-Ent-3,13-Clerodien-15-Oic-Acid | 1 | Begonia inflata |
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Details of : (5r,8r,9s,10r)-12-Oxo-Ent-3,13-Clerodien-15-Oic-Acid
Canonical Smiles : C=C(CC(=O)O)C(C[C@]1([C@@H](CCC2C(=CCC[C@]12C)C)C)C)=O
Inchi Key : SBOCOFCEWPICIB-IUEOMJKZSA-N
IUPAC : 3-methylene-4-oxo-5-((1S,2R,8aS)-1,2,5,8a-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl)pentanoic acid
Pubchem ID :
Smiles : CC(=CC(=O)O)C(=O)C[C@@]1(C)[C@H](C)CCC2C(C)=CCC[C@@]21C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 318.22
Volume : 353.188
Density : 0.901
nHA : 3
nHD : 1
nRot : 4
nRing : 2
Max Ring : 10
nHet: 3
fChar : 0
nRig : 14
Flexibility : 0.286
Stereo Centers : 4
TPSA : 54.37
logS : -3.982
logP: 4.707
logD7.4 : 3.635
ABSORPTION
Caco-2 Permeability : -5.001
MDCK Permeability : 0.0000219837
Pgp-inhibitor : 0.873
Pgp-substrate : 0.004
HIA : 0.007
F20% : 0.071
F30% : 0.015
DISTRIBUTION
PPB : 0.944775
VD : 0.491
BBB Penetration : 0.394
Fu : 0.0687346
METABOLISM
CYP 1A2 inhibitor : 0.053
CYP 1A2 substrate : 0.762
CYP 2C19 inhibitor : 0.093
CYP 2C19 substrate : 0.729
CYP 2C9 inhibitor : 0.334
CYP 2C9 substrate : 0.41
CYP 2D6 inhibitor : 0.043
CYP 2D6 substrate : 0.121
CYP 3A4 inhibitor : 0.1
CYP 3A4 substrate : 0.232
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MEDICINAL CHEMISTRY
QED : 0.6
SAscore : 4.477
Fsp : 0.7
MCE-18 : 44.471
NPscore : 2.285
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.023
H-HT : 0.811
DILI : 0.04
AMES Toxicity : 0.005
Rat Oral Acute Toxicity : 0.177
FDAMDD : 0.136
Skin Sensitization : 0.932
Carcinogencity : 0.416
Eye Corrosion : 0.313
Eye Irritation : 0.202
Respiratory Toxicity : 0.945
Bioconcentration Factor : 0.37
IGC50 : 3.435
LC50FM : 4.323
LC50DM : 4.579
NR-AR : 0.691
NR-AR-LBD: 0.66
NR-AhR : 0.003
NR-Aromatase : 0.528
NR-ER : 0.481
NR-ER-LBD : 0.49
NR-PPAR-gamma : 0.105
SR-ARE : 0.895
SR-ATAD5 : 0.029
SR-HSE : 0.646
SR-MMP : 0.793
SR-p53 : 0.736
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 3
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 6.683
t1/2 : 0.32
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