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Plant Name |
Plant List having: Aristola-1(10),8-Dien-2-One | 1 | Begonia palmata |
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Details of : Aristola-1(10),8-Dien-2-One
Canonical Smiles : CC1CC(=O)C=C2C1(C3C(C3(C)C)C=C2)C
Inchi Key : FAGPISMIHLVLSK-JWFUOXDNSA-N
IUPAC : (1aR,7R,7aR,7bS)-1,1,7,7a-tetramethyl-1a,6,7,7b-tetrahydrocyclopropa[a]naphthalen-5-one
Pubchem ID : 101297625
Smiles : CC1CC(=O)C=C2C=CC3C(C3(C)C)C21C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 216.15
Volume : 243.208
Density : 0.889
nHA : 1
nHD : 0
nRot : 0
nRing : 3
Max Ring : 11
nHet: 1
fChar : 0
nRig : 14
Flexibility : 0
Stereo Centers : 4
TPSA : 17.07
logS : -4.724
logP: 3.03
logD7.4 : 3.205
ABSORPTION
Caco-2 Permeability : -4.74
MDCK Permeability : 0.0000343666
Pgp-inhibitor : 0.996
Pgp-substrate : 0.001
HIA : 0.003
F20% : 0.019
F30% : 0.003
DISTRIBUTION
PPB : 0.903148
VD : 0.858
BBB Penetration : 0.327
Fu : 0.067002
METABOLISM
CYP 1A2 inhibitor : 0.069
CYP 1A2 substrate : 0.444
CYP 2C19 inhibitor : 0.631
CYP 2C19 substrate : 0.923
CYP 2C9 inhibitor : 0.334
CYP 2C9 substrate : 0.276
CYP 2D6 inhibitor : 0.014
CYP 2D6 substrate : 0.524
CYP 3A4 inhibitor : 0.221
CYP 3A4 substrate : 0.612
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MEDICINAL CHEMISTRY
QED : 0.606
SAscore : 4.567
Fsp : 0.667
MCE-18 : 49.6
NPscore : 3.063
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.018
H-HT : 0.363
DILI : 0.038
AMES Toxicity : 0.006
Rat Oral Acute Toxicity : 0.561
FDAMDD : 0.947
Skin Sensitization : 0.921
Carcinogencity : 0.668
Eye Corrosion : 0.006
Eye Irritation : 0.018
Respiratory Toxicity : 0.96
Bioconcentration Factor : 2.284
IGC50 : 4.424
LC50FM : 6.138
LC50DM : 5.806
NR-AR : 0.008
NR-AR-LBD: 0.009
NR-AhR : 0.002
NR-Aromatase : 0.048
NR-ER : 0.119
NR-ER-LBD : 0.747
NR-PPAR-gamma : 0.009
SR-ARE : 0.434
SR-ATAD5 : 0.04
SR-HSE : 0.434
SR-MMP : 0.503
SR-p53 : 0.008
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 4
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 17.77
t1/2 : 0.14
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