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Plant Name |
Plant List having: 5,7,4′-Trihydroxy-3-methoxy-3′-(3-methylbut-2-en-1-yl)flavone | 1 | Ficus hispida |
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Details of : 5,7,4′-Trihydroxy-3-methoxy-3′-(3-methylbut-2-en-1-yl)flavone
Canonical Smiles : OC1=C2C(C(=C(OC2=CC(=C1)O)C1=CC(=C(C=C1)O)CC=C(C)C)OC)=O
Inchi Key : RFPGFYAPDRVXAE-UHFFFAOYSA-N
IUPAC :
Pubchem ID :
Smiles : COc1c(-c2ccc(O)c(CC=C(C)C)c2)oc2cc(O)cc(O)c2c1=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 368.13
Volume : 375.116
Density : 0.981
nHA : 6
nHD : 3
nRot : 4
nRing : 3
Max Ring : 10
nHet: 6
fChar : 0
nRig : 19
Flexibility : 0.211
Stereo Centers : 0
TPSA : 100.13
logS : -3.345
logP: 4.537
logD7.4 : 3.143
ABSORPTION
Caco-2 Permeability : -4.846
MDCK Permeability : 0.0000119632
Pgp-inhibitor : 0.06
Pgp-substrate : 0.048
HIA : 0.017
F20% : 0.125
F30% : 0.621
DISTRIBUTION
PPB : 0.945001
VD : 0.737
BBB Penetration : 0.006
Fu : 0.0602286
METABOLISM
CYP 1A2 inhibitor : 0.955
CYP 1A2 substrate : 0.496
CYP 2C19 inhibitor : 0.918
CYP 2C19 substrate : 0.057
CYP 2C9 inhibitor : 0.839
CYP 2C9 substrate : 0.918
CYP 2D6 inhibitor : 0.892
CYP 2D6 substrate : 0.483
CYP 3A4 inhibitor : 0.581
CYP 3A4 substrate : 0.1
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MEDICINAL CHEMISTRY
QED : 0.6
SAscore : 2.725
Fsp : 0.19
MCE-18 : 20
NPscore : 1.929
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 : 0.017
H-HT : 0.288
DILI : 0.964
AMES Toxicity : 0.538
Rat Oral Acute Toxicity : 0.104
FDAMDD : 0.623
Skin Sensitization : 0.698
Carcinogencity : 0.092
Eye Corrosion : 0.003
Eye Irritation : 0.906
Respiratory Toxicity : 0.179
Bioconcentration Factor : 1.402
IGC50 : 4.913
LC50FM : 6.04
LC50DM : 6.241
NR-AR : 0.03
NR-AR-LBD: 0.089
NR-AhR : 0.956
NR-Aromatase : 0.906
NR-ER : 0.88
NR-ER-LBD : 0.955
NR-PPAR-gamma : 0.963
SR-ARE : 0.882
SR-ATAD5 : 0.72
SR-HSE : 0.79
SR-MMP : 0.965
SR-p53 : 0.924
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 8.178
t1/2 : 0.787
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