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Plant Name |
Plant List having: (-)- 5,7-dihydroxy-2-eicosyl-chromone | 1 | Antidesma acidum |
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Details of : (-)- 5,7-dihydroxy-2-eicosyl-chromone
Canonical Smiles : OC1=C2C(C=C(OC2=CC(=C1)O)CCCCCCCCCCCCCCCCCCCC)=O
Inchi Key : CGPKANWKMHFSHL-UHFFFAOYSA-N
IUPAC :
Pubchem ID :
Smiles : CCCCCCCCCCCCCCCCCCCCc1cc(=O)c2c(O)cc(O)cc2o1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 458.34
Volume : 515.006
Density : 0.89
nHA : 4
nHD : 2
nRot : 19
nRing : 2
Max Ring : 10
nHet: 4
fChar : 0
nRig : 12
Flexibility : 1.583
Stereo Centers : 0
TPSA : 70.67
logS : -3.69
logP: 10.191
logD7.4 : 4.83
ABSORPTION
Caco-2 Permeability : -5.117
MDCK Permeability : 0.000011616
Pgp-inhibitor : 0.017
Pgp-substrate : 0.001
HIA : 0.005
F20% : 1
F30% : 1
DISTRIBUTION
PPB : 0.998507
VD : 5.928
BBB Penetration : 0.014
Fu : 0.00981165
METABOLISM
CYP 1A2 inhibitor : 0.205
CYP 1A2 substrate : 0.167
CYP 2C19 inhibitor : 0.481
CYP 2C19 substrate : 0.056
CYP 2C9 inhibitor : 0.095
CYP 2C9 substrate : 0.994
CYP 2D6 inhibitor : 0.615
CYP 2D6 substrate : 0.515
CYP 3A4 inhibitor : 0.265
CYP 3A4 substrate : 0.021
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MEDICINAL CHEMISTRY
QED : 0.206
SAscore : 2.502
Fsp : 0.69
MCE-18 : 12
NPscore : 0.889
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.311
H-HT : 0.025
DILI : 0.498
AMES Toxicity : 0.599
Rat Oral Acute Toxicity : 0.071
FDAMDD : 0.855
Skin Sensitization : 0.97
Carcinogencity : 0.031
Eye Corrosion : 0.248
Eye Irritation : 0.971
Respiratory Toxicity : 0.862
Bioconcentration Factor : 0.93
IGC50 : 6.385
LC50FM : 4.253
LC50DM : 6.33
NR-AR : 0.012
NR-AR-LBD: 0.004
NR-AhR : 0.701
NR-Aromatase : 0.426
NR-ER : 0.755
NR-ER-LBD : 0.706
NR-PPAR-gamma : 0.979
SR-ARE : 0.887
SR-ATAD5 : 0.016
SR-HSE : 0.946
SR-MMP : 0.985
SR-p53 : 0.757
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 : 3.888
t1/2 : 0.118
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