Canonical Smiles : Coc1=C(C=Cc(=C1)C(Co)C(=O)C2=Cc(=C(C=C2)O)Oc)O
Inchi Key : Qmygrgkkzbrzkh-Uhfffaoysa-N
IUPAC : 3-Hydroxy-1,2-Bis(4-Hydroxy-3-Methoxyphenyl)Propan-1-One
Pubchem ID : 5317306
Smiles : COc1cc(C(=O)C(CO)c2ccc(O)c(OC)c2)ccc1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 318.11
Volume : 319.761
Density : 0.995
nHA : 6
nHD : 3
nRot : 6
nRing : 2
Max Ring : 6
nHet: 6
fChar : 0
nRig : 13
Flexibility : 0.462
Stereo Centers : 1
TPSA : 96.22
logS : -3.502
logP: 1.672
logD7.4 : 1.599
ABSORPTION
Caco-2 Permeability : -4.727
MDCK Permeability : 0.00000948996
Pgp-inhibitor : 0.004
Pgp-substrate : 0.024
HIA : 0.018
F20% : 0.009
F30% : 0.055
DISTRIBUTION
PPB : 0.958483
VD : 0.474
BBB Penetration : 0.094
Fu : 0.040544
METABOLISM
CYP 1A2 inhibitor : 0.305
CYP 1A2 substrate : 0.942
CYP 2C19 inhibitor : 0.177
CYP 2C19 substrate : 0.39
CYP 2C9 inhibitor : 0.457
CYP 2C9 substrate : 0.856
CYP 2D6 inhibitor : 0.224
CYP 2D6 substrate : 0.818
CYP 3A4 inhibitor : 0.716
CYP 3A4 substrate : 0.616
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MEDICINAL CHEMISTRY
QED : 0.706
SAscore : 2.675
Fsp : 0.235
MCE-18 : 28
NPscore : 0.616
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.018
H-HT : 0.166
DILI : 0.445
AMES Toxicity : 0.171
Rat Oral Acute Toxicity : 0.158
FDAMDD : 0.026
Skin Sensitization : 0.151
Carcinogencity : 0.166
Eye Corrosion : 0.003
Eye Irritation : 0.144
Respiratory Toxicity : 0.056
Bioconcentration Factor : 1.023
IGC50 : 4.643
LC50FM : 4.71
LC50DM : 5.864
NR-AR : 0.031
NR-AR-LBD: 0.093
NR-AhR : 0.865
NR-Aromatase : 0.297
NR-ER : 0.384
NR-ER-LBD : 0.072
NR-PPAR-gamma : 0.184
SR-ARE : 0.367
SR-ATAD5 : 0.451
SR-HSE : 0.285
SR-MMP : 0.567
SR-p53 : 0.326
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 : 11.753
t1/2 : 0.9
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