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Plant List having: (4r,4ar,7r)-7-Ethyl-4-Hydroxy-4a -Methyl-1-Methylene-Octahydronaphthalen-2(1h)-One | 1 | Hypocharis radicata |
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Details of : (4r,4ar,7r)-7-Ethyl-4-Hydroxy-4a -Methyl-1-Methylene-Octahydronaphthalen-2(1h)-One
Canonical Smiles : C(C)[C@@H]1CC[C@]2([C@@H](CC(C(C2C1)=C)=O)O)C
Inchi Key : BNLDGUGLBKWNHK-ADAFVFBTSA-N
IUPAC :
Pubchem ID :
Smiles : C=C1C(=O)C[C@@H](O)[C@]2(C)CC[C@@H](CC)CC12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 222.16
Volume : 245.895
Density : 0.903
nHA : 2
nHD : 1
nRot : 1
nRing : 2
Max Ring : 10
nHet: 2
fChar : 0
nRig : 13
Flexibility : 0.077
Stereo Centers : 4
TPSA : 37.3
logS : -3.373
logP: 2.326
logD7.4 : 2.685
ABSORPTION
Caco-2 Permeability : -4.635
MDCK Permeability : 0.0000226837
Pgp-inhibitor : 0.003
Pgp-substrate : 0
HIA : 0.006
F20% : 0.011
F30% : 0.013
DISTRIBUTION
PPB : 0.661922
VD : 0.702
BBB Penetration : 0.794
Fu : 0.281889
METABOLISM
CYP 1A2 inhibitor : 0.162
CYP 1A2 substrate : 0.407
CYP 2C19 inhibitor : 0.18
CYP 2C19 substrate : 0.508
CYP 2C9 inhibitor : 0.253
CYP 2C9 substrate : 0.258
CYP 2D6 inhibitor : 0.011
CYP 2D6 substrate : 0.302
CYP 3A4 inhibitor : 0.132
CYP 3A4 substrate : 0.227
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MEDICINAL CHEMISTRY
QED : 0.693
SAscore : 4.22
Fsp : 0.786
MCE-18 : 36.96
NPscore : 2.772
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 2
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.026
H-HT : 0.069
DILI : 0.169
AMES Toxicity : 0.151
Rat Oral Acute Toxicity : 0.963
FDAMDD : 0.956
Skin Sensitization : 0.764
Carcinogencity : 0.104
Eye Corrosion : 0.496
Eye Irritation : 0.955
Respiratory Toxicity : 0.969
Bioconcentration Factor : 1.069
IGC50 : 4.72
LC50FM : 6.316
LC50DM : 6.137
NR-AR : 0.058
NR-AR-LBD: 0.007
NR-AhR : 0.027
NR-Aromatase : 0.473
NR-ER : 0.052
NR-ER-LBD : 0.013
NR-PPAR-gamma : 0.378
SR-ARE : 0.605
SR-ATAD5 : 0.039
SR-HSE : 0.913
SR-MMP : 0.571
SR-p53 : 0.892
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 7.344
t1/2 : 0.365
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