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Plant List having: Ent-3,E-13-Clerodadien-15-Oate | 1 | Begonia inflata |
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Details of : Ent-3,E-13-Clerodadien-15-Oate
Canonical Smiles : Cc1Ccc2(C(C1(C)Cc/C(=C/C(=O)Oc)/C)Ccc=C2C)C
Inchi Key : Uluvtdoviryssf-Ccezhusrsa-N
IUPAC : Methyl (E)-5-(1,2,4A,5-Tetramethyl-2,3,4,7,8,8A-Hexahydronaphthalen-1-Yl)-3-Methylpent-2-Enoate
Pubchem ID : 13918497
Smiles : COC(=O)C=C(C)CCC1(C)C(C)CCC2(C)C(C)=CCCC21
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 318.26
Volume : 364.33
Density : 0.874
nHA : 2
nHD : 0
nRot : 5
nRing : 2
Max Ring : 10
nHet: 2
fChar : 0
nRig : 13
Flexibility : 0.385
Stereo Centers : 4
TPSA : 26.3
logS : -5.461
logP: 5.245
logD7.4 : 4.613
ABSORPTION
Caco-2 Permeability : -4.608
MDCK Permeability : 0.0000156983
Pgp-inhibitor : 0.975
Pgp-substrate : 0
HIA : 0.003
F20% : 0.844
F30% : 0.666
DISTRIBUTION
PPB : 0.990198
VD : 3.253
BBB Penetration : 0.285
Fu : 0.0230197
METABOLISM
CYP 1A2 inhibitor : 0.183
CYP 1A2 substrate : 0.718
CYP 2C19 inhibitor : 0.575
CYP 2C19 substrate : 0.957
CYP 2C9 inhibitor : 0.575
CYP 2C9 substrate : 0.522
CYP 2D6 inhibitor : 0.212
CYP 2D6 substrate : 0.605
CYP 3A4 inhibitor : 0.739
CYP 3A4 substrate : 0.462
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MEDICINAL CHEMISTRY
QED : 0.378
SAscore : 4.17
Fsp : 0.762
MCE-18 : 41.351
NPscore : 3.02
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 : 0.016
H-HT : 0.428
DILI : 0.035
AMES Toxicity : 0.003
Rat Oral Acute Toxicity : 0.022
FDAMDD : 0.609
Skin Sensitization : 0.931
Carcinogencity : 0.038
Eye Corrosion : 0.091
Eye Irritation : 0.376
Respiratory Toxicity : 0.633
Bioconcentration Factor : 3.072
IGC50 : 4.508
LC50FM : 5.281
LC50DM : 6.035
NR-AR : 0.14
NR-AR-LBD: 0.037
NR-AhR : 0
NR-Aromatase : 0.161
NR-ER : 0.083
NR-ER-LBD : 0.622
NR-PPAR-gamma : 0.028
SR-ARE : 0.137
SR-ATAD5 : 0.018
SR-HSE : 0.094
SR-MMP : 0.241
SR-p53 : 0.092
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 7.863
t1/2 : 0.136
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