Canonical Smiles : C1=CC=C2C(=C1)C(C3=CC=CC=C3O2)O
Inchi Key : JFRMYMMIJXLMBB-UHFFFAOYSA-N
IUPAC : 9H-xanthen-9-ol
Pubchem ID : 72861
Smiles : C1=CC=C2C(=C1)C(C3=CC=CC=C3O2)O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 198.07
Volume : 209.497
Density : 0.945
nHA : 2
nHD : 1
nRot : 0
nRing : 3
Max Ring : 14
nHet: 2
fChar : 0
nRig : 16
Flexibility : 0
Stereo Centers : 0
TPSA : 29.46
logS : -2.82
logP: 2.474
logD7.4 : 2.067
ABSORPTION
Caco-2 Permeability : -4.642
MDCK Permeability : 0.0000242968
Pgp-inhibitor : 0.001
Pgp-substrate : 0.813
HIA : 0.004
F20% : 0.197
F30% : 0.02
DISTRIBUTION
PPB : 0.843475
VD : 1.056
BBB Penetration : 0.486
Fu : 0.130462
METABOLISM
CYP 1A2 inhibitor : 0.712
CYP 1A2 substrate : 0.876
CYP 2C19 inhibitor : 0.834
CYP 2C19 substrate : 0.788
CYP 2C9 inhibitor : 0.431
CYP 2C9 substrate : 0.763
CYP 2D6 inhibitor : 0.336
CYP 2D6 substrate : 0.691
CYP 3A4 inhibitor : 0.023
CYP 3A4 substrate : 0.542
|
|
MEDICINAL CHEMISTRY
QED : 0.705
SAscore : 2.002
Fsp : 0.077
MCE-18 : 30
NPscore : 0.328
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.038
H-HT : 0.014
DILI : 0.033
AMES Toxicity : 0.895
Rat Oral Acute Toxicity : 0.048
FDAMDD : 0.95
Skin Sensitization : 0.771
Carcinogencity : 0.659
Eye Corrosion : 0.003
Eye Irritation : 0.879
Respiratory Toxicity : 0.3
Bioconcentration Factor : 1.128
IGC50 : 3.28
LC50FM : 3.848
LC50DM : 3.469
NR-AR : 0.403
NR-AR-LBD: 0.021
NR-AhR : 0.589
NR-Aromatase : 0.528
NR-ER : 0.618
NR-ER-LBD : 0.47
NR-PPAR-gamma : 0.039
SR-ARE : 0.067
SR-ATAD5 : 0.01
SR-HSE : 0.008
SR-MMP : 0.484
SR-p53 : 0.02
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 5.302
t1/2 : 0.762
|