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Plant List having: 2, 3-Dihydro-3,5-dihydroxy-6-methyl-4H-pyran-4-one | 1 | Cyphomandra betacea |
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Details of : 2, 3-Dihydro-3,5-dihydroxy-6-methyl-4H-pyran-4-one
Canonical Smiles : CC1=C(C(=O)C(CO1)O)OC
Inchi Key : JOWYHBUWSWRYOG-UHFFFAOYSA-N
IUPAC : 3-hydroxy-5-methoxy-6-methyl-2,3-dihydropyran-4-one
Pubchem ID : 15114468
Smiles : CC1=C(C(=O)C(CO1)O)OC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 158.06
Volume : 150.96
Density : 1.047
nHA : 4
nHD : 0
nRot : 1
nRing : 1
Max Ring : 6
nHet: 4
fChar : 0
nRig : 8
Flexibility : 0.125
Stereo Centers : 2
TPSA : 52.6
logS : -0.756
logP: -0.37
logD7.4 : -0.066
ABSORPTION
Caco-2 Permeability : -4.601
MDCK Permeability : 0.0000329165
Pgp-inhibitor : 0.001
Pgp-substrate : 0.002
HIA : 0.007
F20% : 0.005
F30% : 0.624
DISTRIBUTION
PPB : 0.167391
VD : 0.411
BBB Penetration : 0.935
Fu : 0.791779
METABOLISM
CYP 1A2 inhibitor : 0.018
CYP 1A2 substrate : 0.485
CYP 2C19 inhibitor : 0.023
CYP 2C19 substrate : 0.541
CYP 2C9 inhibitor : 0.01
CYP 2C9 substrate : 0.029
CYP 2D6 inhibitor : 0.008
CYP 2D6 substrate : 0.173
CYP 3A4 inhibitor : 0.006
CYP 3A4 substrate : 0.252
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MEDICINAL CHEMISTRY
QED : 0.485
SAscore : 3.98
Fsp : 0.714
MCE-18 : 17.5
NPscore : 1.949
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 1
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.031
H-HT : 0.107
DILI : 0.927
AMES Toxicity : 0.866
Rat Oral Acute Toxicity : 0.23
FDAMDD : 0.017
Skin Sensitization : 0.453
Carcinogencity : 0.093
Eye Corrosion : 0.428
Eye Irritation : 0.854
Respiratory Toxicity : 0.279
Bioconcentration Factor : 0.551
IGC50 : 4.079
LC50FM : 3.765
LC50DM : 3.686
NR-AR : 0.019
NR-AR-LBD: 0.029
NR-AhR : 0.006
NR-Aromatase : 0.018
NR-ER : 0.064
NR-ER-LBD : 0.083
NR-PPAR-gamma : 0.005
SR-ARE : 0.608
SR-ATAD5 : 0.05
SR-HSE : 0.024
SR-MMP : 0.007
SR-p53 : 0.284
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 5.544
t1/2 : 0.634
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