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Plant List having: Methyl 2-((5r,E)-3,8-Dimethyl-1-Oxo-1,3a,4,5,6,7-Hexahydroazulen-5-Yl)Acrylate | 1 | Hypocharis radicata |
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Details of : Methyl 2-((5r,E)-3,8-Dimethyl-1-Oxo-1,3a,4,5,6,7-Hexahydroazulen-5-Yl)Acrylate
Canonical Smiles : CC1=CC(/C/2=C(/CC[C@H](CC12)C(C(=O)OC)=C)C)=O
Inchi Key : KKVIEUYLSSOXAF-PZORYLMUSA-N
IUPAC :
Pubchem ID :
Smiles : C=C(C(=O)OC)C1=CC2=C(C(=O)CC2C)C(C)CC1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 260.14
Volume : 281.368
Density : 0.925
nHA : 3
nHD : 0
nRot : 3
nRing : 2
Max Ring : 10
nHet: 3
fChar : 0
nRig : 14
Flexibility : 0.214
Stereo Centers : 2
TPSA : 43.37
logS : -3.916
logP: 2.828
logD7.4 : 2.542
ABSORPTION
Caco-2 Permeability : -4.64
MDCK Permeability : 0.000018822
Pgp-inhibitor : 0.983
Pgp-substrate : 0
HIA : 0.003
F20% : 0.003
F30% : 0.005
DISTRIBUTION
PPB : 0.963084
VD : 1.858
BBB Penetration : 0.031
Fu : 0.01785
METABOLISM
CYP 1A2 inhibitor : 0.965
CYP 1A2 substrate : 0.855
CYP 2C19 inhibitor : 0.9
CYP 2C19 substrate : 0.804
CYP 2C9 inhibitor : 0.917
CYP 2C9 substrate : 0.089
CYP 2D6 inhibitor : 0.547
CYP 2D6 substrate : 0.083
CYP 3A4 inhibitor : 0.721
CYP 3A4 substrate : 0.449
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MEDICINAL CHEMISTRY
QED : 0.566
SAscore : 4.155
Fsp : 0.5
MCE-18 : 33.833
NPscore : 1.303
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 2
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.006
H-HT : 0.344
DILI : 0.243
AMES Toxicity : 0.071
Rat Oral Acute Toxicity : 0.686
FDAMDD : 0.874
Skin Sensitization : 0.803
Carcinogencity : 0.903
Eye Corrosion : 0.01
Eye Irritation : 0.18
Respiratory Toxicity : 0.946
Bioconcentration Factor : 0.598
IGC50 : 4.36
LC50FM : 5.078
LC50DM : 4.278
NR-AR : 0.18
NR-AR-LBD: 0.938
NR-AhR : 0.177
NR-Aromatase : 0.839
NR-ER : 0.055
NR-ER-LBD : 0.824
NR-PPAR-gamma : 0.933
SR-ARE : 0.967
SR-ATAD5 : 0.835
SR-HSE : 0.961
SR-MMP : 0.83
SR-p53 : 0.956
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 6.167
t1/2 : 0.47
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