Canonical Smiles : Coc1=Cc2=C(C=C1)C3Coc4=C(C3O2)C=Cc(=C4)O
Inchi Key : Nsrjsisndpojop-Bbrmvzonsa-N
IUPAC : (6Ar,11Ar)-9-Methoxy-6A,11A-Dihydro-6H-[1]Benzofuro[3,2-C]Chromen-3-Ol
Pubchem ID : 336327
Smiles : COc1ccc2c(c1)OC1c3ccc(O)cc3OCC21
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 270.09
Volume : 270.409
Density : 0.999
nHA : 4
nHD : 1
nRot : 1
nRing : 4
Max Ring : 17
nHet: 4
fChar : 0
nRig : 20
Flexibility : 0.05
Stereo Centers : 2
TPSA : 47.92
logS : -3.755
logP: 2.989
logD7.4 : 3.222
ABSORPTION
Caco-2 Permeability : -4.855
MDCK Permeability : 0.000020684
Pgp-inhibitor : 0.006
Pgp-substrate : 0.001
HIA : 0.004
F20% : 0.002
F30% : 0.005
DISTRIBUTION
PPB : 0.980101
VD : 1.108
BBB Penetration : 0.077
Fu : 0.0232354
METABOLISM
CYP 1A2 inhibitor : 0.845
CYP 1A2 substrate : 0.948
CYP 2C19 inhibitor : 0.954
CYP 2C19 substrate : 0.83
CYP 2C9 inhibitor : 0.817
CYP 2C9 substrate : 0.948
CYP 2D6 inhibitor : 0.861
CYP 2D6 substrate : 0.932
CYP 3A4 inhibitor : 0.751
CYP 3A4 substrate : 0.652
|
|
MEDICINAL CHEMISTRY
QED : 0.865
SAscore : 3.143
Fsp : 0.25
MCE-18 : 66
NPscore : 1.859
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.075
H-HT : 0.156
DILI : 0.324
AMES Toxicity : 0.858
Rat Oral Acute Toxicity : 0.155
FDAMDD : 0.742
Skin Sensitization : 0.725
Carcinogencity : 0.694
Eye Corrosion : 0.003
Eye Irritation : 0.464
Respiratory Toxicity : 0.341
Bioconcentration Factor : 2.126
IGC50 : 4.923
LC50FM : 6.791
LC50DM : 6.942
NR-AR : 0.327
NR-AR-LBD: 0.143
NR-AhR : 0.925
NR-Aromatase : 0.831
NR-ER : 0.57
NR-ER-LBD : 0.862
NR-PPAR-gamma : 0.008
SR-ARE : 0.889
SR-ATAD5 : 0.775
SR-HSE : 0.54
SR-MMP : 0.92
SR-p53 : 0.855
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 10.227
t1/2 : 0.241
|