Canonical Smiles : CC1C(C(OC1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C=C3)O)OC)C
Inchi Key : GMXMKSFJQLFOSO-JARDSOJUSA-N
IUPAC : 4-[(2R,3R,4S,5S)-5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol
Pubchem ID : 156517
Smiles : COc1cc(C2OC(c3ccc(O)c(OC)c3)C(C)C2C)ccc1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 344.16
Volume : 356.939
Density : 0.964
nHA : 5
nHD : 2
nRot : 4
nRing : 3
Max Ring : 6
nHet: 5
fChar : 0
nRig : 17
Flexibility : 0.235
Stereo Centers : 4
TPSA : 68.15
logS : -4.4
logP: 3.339
logD7.4 : 3.525
ABSORPTION
Caco-2 Permeability : -4.705
MDCK Permeability : 0.000014549
Pgp-inhibitor : 0.019
Pgp-substrate : 0.02
HIA : 0.006
F20% : 0.022
F30% : 0.46
DISTRIBUTION
PPB : 0.972641
VD : 1.005
BBB Penetration : 0.035
Fu : 0.0132236
METABOLISM
CYP 1A2 inhibitor : 0.069
CYP 1A2 substrate : 0.952
CYP 2C19 inhibitor : 0.786
CYP 2C19 substrate : 0.827
CYP 2C9 inhibitor : 0.861
CYP 2C9 substrate : 0.94
CYP 2D6 inhibitor : 0.42
CYP 2D6 substrate : 0.915
CYP 3A4 inhibitor : 0.671
CYP 3A4 substrate : 0.67
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MEDICINAL CHEMISTRY
QED : 0.87
SAscore : 3.409
Fsp : 0.4
MCE-18 : 62.429
NPscore : 1.031
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.014
H-HT : 0.142
DILI : 0.067
AMES Toxicity : 0.11
Rat Oral Acute Toxicity : 0.496
FDAMDD : 0.232
Skin Sensitization : 0.271
Carcinogencity : 0.17
Eye Corrosion : 0.003
Eye Irritation : 0.633
Respiratory Toxicity : 0.723
Bioconcentration Factor : 2.267
IGC50 : 5.023
LC50FM : 5.51
LC50DM : 6.62
NR-AR : 0.359
NR-AR-LBD: 0.01
NR-AhR : 0.133
NR-Aromatase : 0.803
NR-ER : 0.337
NR-ER-LBD : 0.833
NR-PPAR-gamma : 0.242
SR-ARE : 0.518
SR-ATAD5 : 0.146
SR-HSE : 0.685
SR-MMP : 0.938
SR-p53 : 0.799
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 11.289
t1/2 : 0.407
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