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Plant List having: 19-Norisopimara-8,14,15-Dien-3-One | 1 | Begonia palmata |
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Details of : 19-Norisopimara-8,14,15-Dien-3-One
Canonical Smiles : Cc1C2Ccc3=Cc(Ccc3C2(Ccc1=O)C)(C)C=C
Inchi Key : Wzcvrigyjgapnc-Kwfcsajosa-N
IUPAC : (1S,4As,4Bs,7R,10As)-7-Ethenyl-1,4A,7-Trimethyl-3,4,4B,5,6,9,10,10A-Octahydro-1H-Phenanthren-2-One
Pubchem ID : 46887226
Smiles : C=CC1(C)C=C2CCC3C(C)C(=O)CCC3(C)C2CC1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 272.21
Volume : 312.392
Density : 0.871
nHA : 1
nHD : 0
nRot : 1
nRing : 3
Max Ring : 14
nHet: 1
fChar : 0
nRig : 18
Flexibility : 0.056
Stereo Centers : 5
TPSA : 17.07
logS : -4.897
logP: 4.225
logD7.4 : 4.258
ABSORPTION
Caco-2 Permeability : -4.638
MDCK Permeability : 0.0000134085
Pgp-inhibitor : 0.914
Pgp-substrate : 0
HIA : 0.007
F20% : 0.267
F30% : 0.043
DISTRIBUTION
PPB : 0.961064
VD : 0.97
BBB Penetration : 0.488
Fu : 0.0309313
METABOLISM
CYP 1A2 inhibitor : 0.151
CYP 1A2 substrate : 0.528
CYP 2C19 inhibitor : 0.256
CYP 2C19 substrate : 0.866
CYP 2C9 inhibitor : 0.336
CYP 2C9 substrate : 0.189
CYP 2D6 inhibitor : 0.192
CYP 2D6 substrate : 0.476
CYP 3A4 inhibitor : 0.945
CYP 3A4 substrate : 0.652
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MEDICINAL CHEMISTRY
QED : 0.618
SAscore : 4.453
Fsp : 0.737
MCE-18 : 53.333
NPscore : 3.39
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 : 0.006
H-HT : 0.149
DILI : 0.175
AMES Toxicity : 0.01
Rat Oral Acute Toxicity : 0.171
FDAMDD : 0.67
Skin Sensitization : 0.024
Carcinogencity : 0.45
Eye Corrosion : 0.004
Eye Irritation : 0.033
Respiratory Toxicity : 0.823
Bioconcentration Factor : 2.845
IGC50 : 3.852
LC50FM : 5.034
LC50DM : 5.722
NR-AR : 0.05
NR-AR-LBD: 0.021
NR-AhR : 0.001
NR-Aromatase : 0.413
NR-ER : 0.139
NR-ER-LBD : 0.786
NR-PPAR-gamma : 0.257
SR-ARE : 0.22
SR-ATAD5 : 0.027
SR-HSE : 0.074
SR-MMP : 0.826
SR-p53 : 0.098
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 : 1
EXCRETION
CL : 6.89
t1/2 : 0.207
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