Canonical Smiles : CC1C(C(C(C(O1)OC2=CC(=CC3=C2C(=O)C=C(O3)C4=CC(=C(C=C4)O)OC)OC)O)O)O
Inchi Key : LMRIAWFGTGLXRL-JMTRAQHNSA-N
IUPAC : 2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
Pubchem ID : 44258383
Smiles : CC1C(C(C(C(O1)OC2=CC(=CC3=C2C(=O)C=C(O3)C4=CC(=C(C=C4)O)OC)OC)O)O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 460.14
Volume : 438.949
Density : 1.048
nHA : 10
nHD : 4
nRot : 5
nRing : 4
Max Ring : 10
nHet: 10
fChar : 0
nRig : 24
Flexibility : 0.208
Stereo Centers : 5
TPSA : 148.05
logS : -4.003
logP: 2.276
logD7.4 : 2.465
ABSORPTION
Caco-2 Permeability : -5.638
MDCK Permeability : 0.0000359256
Pgp-inhibitor : 0.018
Pgp-substrate : 0.874
HIA : 0.665
F20% : 0.008
F30% : 0.974
DISTRIBUTION
PPB : 0.747031
VD : 0.888
BBB Penetration : 0.149
Fu : 0.184198
METABOLISM
CYP 1A2 inhibitor : 0.069
CYP 1A2 substrate : 0.871
CYP 2C19 inhibitor : 0.042
CYP 2C19 substrate : 0.344
CYP 2C9 inhibitor : 0.04
CYP 2C9 substrate : 0.81
CYP 2D6 inhibitor : 0.073
CYP 2D6 substrate : 0.874
CYP 3A4 inhibitor : 0.084
CYP 3A4 substrate : 0.104
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MEDICINAL CHEMISTRY
QED : 0.44
SAscore : 3.83
Fsp : 0.348
MCE-18 : 86.387
NPscore : 1.728
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.026
H-HT : 0.105
DILI : 0.877
AMES Toxicity : 0.673
Rat Oral Acute Toxicity : 0.03
FDAMDD : 0.234
Skin Sensitization : 0.042
Carcinogencity : 0.255
Eye Corrosion : 0.003
Eye Irritation : 0.015
Respiratory Toxicity : 0.184
Bioconcentration Factor : 1.338
IGC50 : 4.501
LC50FM : 5.371
LC50DM : 6.272
NR-AR : 0.105
NR-AR-LBD: 0.143
NR-AhR : 0.921
NR-Aromatase : 0.89
NR-ER : 0.188
NR-ER-LBD : 0.049
NR-PPAR-gamma : 0.892
SR-ARE : 0.601
SR-ATAD5 : 0.491
SR-HSE : 0.329
SR-MMP : 0.648
SR-p53 : 0.889
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 5
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 5.67
t1/2 : 0.374
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