Canonical Smiles : Coc1=Cc(=Cc2=C1Oc(C2Co)C3=Cc(=C(C=C3)O)Oc)Ccco
Inchi Key : Sblzvjihpwrsqq-Uhfffaoysa-N
IUPAC : 4-[3-(Hydroxymethyl)-5-(3-Hydroxypropyl)-7-Methoxy-2,3-Dihydro-1-Benzofuran-2-Yl]-2-Methoxyphenol
Pubchem ID : 4365980
Smiles : COc1cc(C2Oc3c(OC)cc(CCCO)cc3C2CO)ccc1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 360.16
Volume : 365.729
Density : 0.985
nHA : 6
nHD : 3
nRot : 7
nRing : 3
Max Ring : 9
nHet: 6
fChar : 0
nRig : 16
Flexibility : 0.438
Stereo Centers : 2
TPSA : 88.38
logS : -3.637
logP: 1.803
logD7.4 : 2.401
ABSORPTION
Caco-2 Permeability : -4.779
MDCK Permeability : 0.0000121519
Pgp-inhibitor : 0.242
Pgp-substrate : 0.004
HIA : 0.011
F20% : 0.005
F30% : 0.002
DISTRIBUTION
PPB : 0.705814
VD : 1.295
BBB Penetration : 0.133
Fu : 0.106517
METABOLISM
CYP 1A2 inhibitor : 0.066
CYP 1A2 substrate : 0.849
CYP 2C19 inhibitor : 0.123
CYP 2C19 substrate : 0.823
CYP 2C9 inhibitor : 0.276
CYP 2C9 substrate : 0.746
CYP 2D6 inhibitor : 0.108
CYP 2D6 substrate : 0.814
CYP 3A4 inhibitor : 0.697
CYP 3A4 substrate : 0.881
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MEDICINAL CHEMISTRY
QED : 0.703
SAscore : 3.267
Fsp : 0.4
MCE-18 : 56.571
NPscore : 1.717
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.052
H-HT : 0.212
DILI : 0.073
AMES Toxicity : 0.145
Rat Oral Acute Toxicity : 0.274
FDAMDD : 0.573
Skin Sensitization : 0.666
Carcinogencity : 0.096
Eye Corrosion : 0.003
Eye Irritation : 0.013
Respiratory Toxicity : 0.041
Bioconcentration Factor : 1.193
IGC50 : 3.991
LC50FM : 5.18
LC50DM : 5.972
NR-AR : 0.334
NR-AR-LBD: 0.052
NR-AhR : 0.684
NR-Aromatase : 0.799
NR-ER : 0.146
NR-ER-LBD : 0.009
NR-PPAR-gamma : 0.668
SR-ARE : 0.378
SR-ATAD5 : 0.33
SR-HSE : 0.603
SR-MMP : 0.598
SR-p53 : 0.684
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 5
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 9.11
t1/2 : 0.612
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