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Plant Name |
Plant List having: 5,4 ′ d i hydroxy-2′ methoxy - 8 -(3,3- dimethylallyl)- 2″, 2″-dimethylpyranol [5,6:6,7] | 1 | Erythrina variegata |
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Details of : 5,4 ′ d i hydroxy-2′ methoxy - 8 -(3,3- dimethylallyl)- 2″, 2″-dimethylpyranol [5,6:6,7]
Canonical Smiles : CC(=CCC1=C2C(=C(C3=C1OCC(C3=O)C4=C(C=C(C=C4)O)OC)O)C=CC(O2)(C)C)C
Inchi Key : UMUDFLULLJLISJ-UHFFFAOYSA-N
IUPAC : 5-hydroxy-7-(4-hydroxy-2-methoxyphenyl)-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one
Pubchem ID : 11510398
Smiles : COc1cc(O)ccc1C1COc2c(CC=C(C)C)c3c(c(O)c2C1=O)C=CC(C)(C)O3
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 436.19
Volume : 453.039
Density : 0.963
nHA : 6
nHD : 2
nRot : 4
nRing : 4
Max Ring : 14
nHet: 6
fChar : 0
nRig : 24
Flexibility : 0.167
Stereo Centers : 1
TPSA : 85.22
logS : -2.957
logP: 6.398
logD7.4 : 4.348
ABSORPTION
Caco-2 Permeability : -4.8
MDCK Permeability : 0.0000180099
Pgp-inhibitor : 0.799
Pgp-substrate : 0.002
HIA : 0.084
F20% : 0.011
F30% : 0.005
DISTRIBUTION
PPB : 1.00928
VD : 0.621
BBB Penetration : 0.004
Fu : 0.01067
METABOLISM
CYP 1A2 inhibitor : 0.497
CYP 1A2 substrate : 0.779
CYP 2C19 inhibitor : 0.907
CYP 2C19 substrate : 0.72
CYP 2C9 inhibitor : 0.928
CYP 2C9 substrate : 0.956
CYP 2D6 inhibitor : 0.911
CYP 2D6 substrate : 0.654
CYP 3A4 inhibitor : 0.858
CYP 3A4 substrate : 0.477
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MEDICINAL CHEMISTRY
QED : 0.644
SAscore : 3.726
Fsp : 0.346
MCE-18 : 85.629
NPscore : 2.772
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.064
H-HT : 0.876
DILI : 0.244
AMES Toxicity : 0.012
Rat Oral Acute Toxicity : 0.767
FDAMDD : 0.89
Skin Sensitization : 0.848
Carcinogencity : 0.371
Eye Corrosion : 0.003
Eye Irritation : 0.054
Respiratory Toxicity : 0.419
Bioconcentration Factor : 1.676
IGC50 : 5.009
LC50FM : 6.635
LC50DM : 6.839
NR-AR : 0.007
NR-AR-LBD: 0.139
NR-AhR : 0.945
NR-Aromatase : 0.745
NR-ER : 0.75
NR-ER-LBD : 0.854
NR-PPAR-gamma : 0.664
SR-ARE : 0.867
SR-ATAD5 : 0.497
SR-HSE : 0.908
SR-MMP : 0.969
SR-p53 : 0.963
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 4.24
t1/2 : 0.074
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