Canonical Smiles : Coc1=C(C=Cc(=C1)C2C(Oc3=C4C(=Cc(=C3O2)Oc)C=Cc(=O)O4)Co)O
Inchi Key : Ocbgwpjnuzmlca-Nvxwuhklsa-N
IUPAC : (2R,3R)-3-(4-Hydroxy-3-Methoxyphenyl)-2-(Hydroxymethyl)-5-Methoxy-2,3-Dihydropyrano[3,2-H][1,4]Benzodioxin-9-One
Pubchem ID : 442510
Smiles : COc1cc(C2Oc3c(OC)cc4ccc(=O)oc4c3OC2CO)ccc1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 386.1
Volume : 369.48
Density : 1.045
nHA : 8
nHD : 2
nRot : 4
nRing : 4
Max Ring : 14
nHet: 8
fChar : 0
nRig : 23
Flexibility : 0.174
Stereo Centers : 2
TPSA : 107.59
logS : -4.153
logP: 1.543
logD7.4 : 2.132
ABSORPTION
Caco-2 Permeability : -4.927
MDCK Permeability : 0.0000337378
Pgp-inhibitor : 0.98
Pgp-substrate : 0.001
HIA : 0.016
F20% : 0.006
F30% : 0.011
DISTRIBUTION
PPB : 0.794018
VD : 0.7
BBB Penetration : 0.27
Fu : 0.183852
METABOLISM
CYP 1A2 inhibitor : 0.144
CYP 1A2 substrate : 0.805
CYP 2C19 inhibitor : 0.189
CYP 2C19 substrate : 0.415
CYP 2C9 inhibitor : 0.438
CYP 2C9 substrate : 0.795
CYP 2D6 inhibitor : 0.363
CYP 2D6 substrate : 0.739
CYP 3A4 inhibitor : 0.665
CYP 3A4 substrate : 0.777
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MEDICINAL CHEMISTRY
QED : 0.658
SAscore : 3.448
Fsp : 0.25
MCE-18 : 72.68
NPscore : 1.925
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 4
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.057
H-HT : 0.483
DILI : 0.95
AMES Toxicity : 0.107
Rat Oral Acute Toxicity : 0.452
FDAMDD : 0.312
Skin Sensitization : 0.272
Carcinogencity : 0.653
Eye Corrosion : 0.003
Eye Irritation : 0.03
Respiratory Toxicity : 0.024
Bioconcentration Factor : 1.297
IGC50 : 4.037
LC50FM : 5.756
LC50DM : 6.159
NR-AR : 0.488
NR-AR-LBD: 0.199
NR-AhR : 0.76
NR-Aromatase : 0.692
NR-ER : 0.155
NR-ER-LBD : 0.011
NR-PPAR-gamma : 0.817
SR-ARE : 0.447
SR-ATAD5 : 0.536
SR-HSE : 0.218
SR-MMP : 0.627
SR-p53 : 0.826
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 5
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 8.482
t1/2 : 0.56
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