Canonical Smiles : COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)O)OC
Inchi Key : KOWMJRJXZMEZLD-UHFFFAOYSA-N
IUPAC : 4-[6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenol
Pubchem ID : 100067
Smiles : COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)O)OC
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 418.16
Volume : 409.345
Density : 1.022
nHA : 8
nHD : 2
nRot : 6
nRing : 4
Max Ring : 8
nHet: 8
fChar : 0
nRig : 21
Flexibility : 0.286
Stereo Centers : 4
TPSA : 95.84
logS : -4.725
logP: 1.993
logD7.4 : 2.579
ABSORPTION
Caco-2 Permeability : -4.784
MDCK Permeability : 0.0000303154
Pgp-inhibitor : 0.238
Pgp-substrate : 0.147
HIA : 0.014
F20% : 0.008
F30% : 0.055
DISTRIBUTION
PPB : 0.82054
VD : 0.559
BBB Penetration : 0.038
Fu : 0.147378
METABOLISM
CYP 1A2 inhibitor : 0.018
CYP 1A2 substrate : 0.961
CYP 2C19 inhibitor : 0.023
CYP 2C19 substrate : 0.899
CYP 2C9 inhibitor : 0.099
CYP 2C9 substrate : 0.665
CYP 2D6 inhibitor : 0.091
CYP 2D6 substrate : 0.81
CYP 3A4 inhibitor : 0.289
CYP 3A4 substrate : 0.72
|
|
MEDICINAL CHEMISTRY
QED : 0.738
SAscore : 3.758
Fsp : 0.455
MCE-18 : 81
NPscore : 0.839
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.178
H-HT : 0.18
DILI : 0.227
AMES Toxicity : 0.084
Rat Oral Acute Toxicity : 0.16
FDAMDD : 0.316
Skin Sensitization : 0.911
Carcinogencity : 0.044
Eye Corrosion : 0.003
Eye Irritation : 0.105
Respiratory Toxicity : 0.383
Bioconcentration Factor : 2.567
IGC50 : 4.771
LC50FM : 5.708
LC50DM : 6.82
NR-AR : 0.226
NR-AR-LBD: 0.112
NR-AhR : 0.72
NR-Aromatase : 0.812
NR-ER : 0.132
NR-ER-LBD : 0.246
NR-PPAR-gamma : 0.945
SR-ARE : 0.656
SR-ATAD5 : 0.845
SR-HSE : 0.832
SR-MMP : 0.893
SR-p53 : 0.972
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 : 6.418
t1/2 : 0.576
|