Canonical Smiles : CC(C)(C1CC2=C(O1)C=C3C(=C2O)C(=O)C(=CO3)C4=CC=C(C=C4)O)O
Inchi Key : NNBVKGDFOQADTG-UHFFFAOYSA-N
IUPAC : 4-hydroxy-6-(4-hydroxyphenyl)-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-5-one
Pubchem ID : 44257283
Smiles : CC(C)(C1CC2=C(O1)C=C3C(=C2O)C(=O)C(=CO3)C4=CC=C(C=C4)O)O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 354.11
Volume : 351.9
Density : 1.006
nHA : 6
nHD : 3
nRot : 2
nRing : 4
Max Ring : 13
nHet: 6
fChar : 0
nRig : 22
Flexibility : 0.091
Stereo Centers : 1
TPSA : 100.13
logS : -3.456
logP: 3.343
logD7.4 : 2.367
ABSORPTION
Caco-2 Permeability : -4.887
MDCK Permeability : 0.0000116893
Pgp-inhibitor : 0.006
Pgp-substrate : 0.009
HIA : 0.007
F20% : 0.003
F30% : 0.021
DISTRIBUTION
PPB : 0.978822
VD : 0.414
BBB Penetration : 0.02
Fu : 0.0190613
METABOLISM
CYP 1A2 inhibitor : 0.653
CYP 1A2 substrate : 0.137
CYP 2C19 inhibitor : 0.369
CYP 2C19 substrate : 0.062
CYP 2C9 inhibitor : 0.734
CYP 2C9 substrate : 0.902
CYP 2D6 inhibitor : 0.591
CYP 2D6 substrate : 0.452
CYP 3A4 inhibitor : 0.231
CYP 3A4 substrate : 0.16
|
|
MEDICINAL CHEMISTRY
QED : 0.654
SAscore : 3.328
Fsp : 0.25
MCE-18 : 79
NPscore : 2.251
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.018
H-HT : 0.095
DILI : 0.274
AMES Toxicity : 0.073
Rat Oral Acute Toxicity : 0.685
FDAMDD : 0.075
Skin Sensitization : 0.698
Carcinogencity : 0.276
Eye Corrosion : 0.003
Eye Irritation : 0.23
Respiratory Toxicity : 0.028
Bioconcentration Factor : 1.216
IGC50 : 4.824
LC50FM : 5.787
LC50DM : 5.993
NR-AR : 0.025
NR-AR-LBD: 0.399
NR-AhR : 0.902
NR-Aromatase : 0.734
NR-ER : 0.923
NR-ER-LBD : 0.922
NR-PPAR-gamma : 0.969
SR-ARE : 0.894
SR-ATAD5 : 0.634
SR-HSE : 0.709
SR-MMP : 0.941
SR-p53 : 0.944
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 3.882
t1/2 : 0.787
|