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Plant List having: Oxo-3-Tirucalla-7,24-Diene | 1 | Begonia palmata |
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Details of : Oxo-3-Tirucalla-7,24-Diene
Canonical Smiles : CC(CCC=C(C)C)C1CCC2(C1(CCC3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C
Inchi Key : QQWIMVRGPKFDGM-UHFFFAOYSA-N
IUPAC : 4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
Pubchem ID : 4205159
Smiles : CC(C)=CCCC(C)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3CCC12C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 424.37
Volume : 494.091
Density : 0.859
nHA : 1
nHD : 0
nRot : 4
nRing : 4
Max Ring : 17
nHet: 1
fChar : 0
nRig : 22
Flexibility : 0.182
Stereo Centers : 7
TPSA : 17.07
logS : -6.848
logP: 7.968
logD7.4 : 6.052
ABSORPTION
Caco-2 Permeability : -4.891
MDCK Permeability : 0.00000697662
Pgp-inhibitor : 0.048
Pgp-substrate : 0
HIA : 0.011
F20% : 0.947
F30% : 0.949
DISTRIBUTION
PPB : 1.00214
VD : 2.962
BBB Penetration : 0.723
Fu : 0.0174872
METABOLISM
CYP 1A2 inhibitor : 0.052
CYP 1A2 substrate : 0.522
CYP 2C19 inhibitor : 0.122
CYP 2C19 substrate : 0.975
CYP 2C9 inhibitor : 0.185
CYP 2C9 substrate : 0.727
CYP 2D6 inhibitor : 0.076
CYP 2D6 substrate : 0.575
CYP 3A4 inhibitor : 0.405
CYP 3A4 substrate : 0.637
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MEDICINAL CHEMISTRY
QED : 0.413
SAscore : 4.552
Fsp : 0.833
MCE-18 : 77.782
NPscore : 3.57
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.007
H-HT : 0.538
DILI : 0.026
AMES Toxicity : 0.009
Rat Oral Acute Toxicity : 0.152
FDAMDD : 0.658
Skin Sensitization : 0.017
Carcinogencity : 0.12
Eye Corrosion : 0.003
Eye Irritation : 0.046
Respiratory Toxicity : 0.975
Bioconcentration Factor : 3.217
IGC50 : 4.996
LC50FM : 6.429
LC50DM : 6.372
NR-AR : 0.008
NR-AR-LBD: 0.029
NR-AhR : 0
NR-Aromatase : 0.444
NR-ER : 0.263
NR-ER-LBD : 0.835
NR-PPAR-gamma : 0.142
SR-ARE : 0.158
SR-ATAD5 : 0.004
SR-HSE : 0.202
SR-MMP : 0.727
SR-p53 : 0.005
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 18.569
t1/2 : 0.017
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