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Plant List having: 5,7-Dihydroxy-4′-methoxy-3′-(3-methyl-2-hydroxybuten-3-yl)isoflavone | 1 | Ficus hispida |
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Details of : 5,7-Dihydroxy-4′-methoxy-3′-(3-methyl-2-hydroxybuten-3-yl)isoflavone
Canonical Smiles : CC(=C)C(CC1=C(C=CC(=C1)C2=COC3=CC(=CC(=C3C2=O)O)OC)O)O
Inchi Key : JAJJBRSMSHMPMW-UHFFFAOYSA-N
IUPAC : 5-hydroxy-3-[4-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)phenyl]-7-methoxychromen-4-one
Pubchem ID : 44481784
Smiles : C=C(C)C(O)Cc1cc(-c2coc3cc(OC)cc(O)c3c2=O)ccc1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 368.13
Volume : 375.116
Density : 0.981
nHA : 6
nHD : 3
nRot : 5
nRing : 3
Max Ring : 10
nHet: 6
fChar : 0
nRig : 19
Flexibility : 0.263
Stereo Centers : 1
TPSA : 100.13
logS : -3.649
logP: 3.5
logD7.4 : 2.81
ABSORPTION
Caco-2 Permeability : -4.892
MDCK Permeability : 0.00000905661
Pgp-inhibitor : 0.012
Pgp-substrate : 0.833
HIA : 0.014
F20% : 0.221
F30% : 0.154
DISTRIBUTION
PPB : 0.959392
VD : 0.568
BBB Penetration : 0.01
Fu : 0.0256882
METABOLISM
CYP 1A2 inhibitor : 0.921
CYP 1A2 substrate : 0.919
CYP 2C19 inhibitor : 0.348
CYP 2C19 substrate : 0.061
CYP 2C9 inhibitor : 0.694
CYP 2C9 substrate : 0.889
CYP 2D6 inhibitor : 0.863
CYP 2D6 substrate : 0.888
CYP 3A4 inhibitor : 0.401
CYP 3A4 substrate : 0.161
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MEDICINAL CHEMISTRY
QED : 0.597
SAscore : 3.204
Fsp : 0.19
MCE-18 : 40
NPscore : 1.816
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.059
H-HT : 0.115
DILI : 0.248
AMES Toxicity : 0.053
Rat Oral Acute Toxicity : 0.337
FDAMDD : 0.936
Skin Sensitization : 0.844
Carcinogencity : 0.057
Eye Corrosion : 0.004
Eye Irritation : 0.853
Respiratory Toxicity : 0.163
Bioconcentration Factor : 1.569
IGC50 : 4.928
LC50FM : 5.735
LC50DM : 6.706
NR-AR : 0.056
NR-AR-LBD: 0.047
NR-AhR : 0.917
NR-Aromatase : 0.796
NR-ER : 0.784
NR-ER-LBD : 0.869
NR-PPAR-gamma : 0.958
SR-ARE : 0.861
SR-ATAD5 : 0.592
SR-HSE : 0.407
SR-MMP : 0.881
SR-p53 : 0.891
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 6.147
t1/2 : 0.554
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