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Plant Name |
Plant List having: 4′,5,7-Trihydroxy-6-[(1R*,6R*)-3-methyl6-(1-methylethenyl)cyclohex-2-en-1-yl]isoflavone | 1 | Ficus hispida |
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Details of : 4′,5,7-Trihydroxy-6-[(1R*,6R*)-3-methyl6-(1-methylethenyl)cyclohex-2-en-1-yl]isoflavone
Canonical Smiles : OC1=CC=C(C2=COC3=CC(=C(C(=C3C2=O)O)[C@@H]2C=C(CC[C@H]2C(=C)C)C)O)C=C1
Inchi Key : PDENUVXFZOTRIJ-ZWKOTPCHSA-N
IUPAC :
Pubchem ID :
Smiles : C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 404.16
Volume : 424.317
Density : 0.952
nHA : 5
nHD : 3
nRot : 3
nRing : 4
Max Ring : 10
nHet: 5
fChar : 0
nRig : 25
Flexibility : 0.12
Stereo Centers : 2
TPSA : 90.9
logS : -3.548
logP: 5.675
logD7.4 : 3.235
ABSORPTION
Caco-2 Permeability : -4.803
MDCK Permeability : 0.0000118515
Pgp-inhibitor : 0.248
Pgp-substrate : 0.952
HIA : 0.006
F20% : 0.941
F30% : 0.688
DISTRIBUTION
PPB : 0.980273
VD : 0.599
BBB Penetration : 0.003
Fu : 0.0150287
METABOLISM
CYP 1A2 inhibitor : 0.796
CYP 1A2 substrate : 0.778
CYP 2C19 inhibitor : 0.938
CYP 2C19 substrate : 0.063
CYP 2C9 inhibitor : 0.888
CYP 2C9 substrate : 0.959
CYP 2D6 inhibitor : 0.772
CYP 2D6 substrate : 0.683
CYP 3A4 inhibitor : 0.345
CYP 3A4 substrate : 0.161
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MEDICINAL CHEMISTRY
QED : 0.495
SAscore : 3.689
Fsp : 0.24
MCE-18 : 81.452
NPscore : 2.134
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 : 0.1
H-HT : 0.627
DILI : 0.548
AMES Toxicity : 0.083
Rat Oral Acute Toxicity : 0.683
FDAMDD : 0.955
Skin Sensitization : 0.831
Carcinogencity : 0.229
Eye Corrosion : 0.003
Eye Irritation : 0.565
Respiratory Toxicity : 0.736
Bioconcentration Factor : 1.7
IGC50 : 5.147
LC50FM : 7.029
LC50DM : 7.184
NR-AR : 0.126
NR-AR-LBD: 0.674
NR-AhR : 0.944
NR-Aromatase : 0.86
NR-ER : 0.966
NR-ER-LBD : 0.984
NR-PPAR-gamma : 0.977
SR-ARE : 0.948
SR-ATAD5 : 0.65
SR-HSE : 0.903
SR-MMP : 0.983
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 : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 2.808
t1/2 : 0.255
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