Canonical Smiles : C1=Cc2=C(C=Co2)C3=C1C=Cc(=O)O3
Inchi Key : Xdrokjswhurzgo-Uhfffaoysa-N
IUPAC : Furo[2,3-H]Chromen-2-One
Pubchem ID : 10658
Smiles : O=c1ccc2ccc3occc3c2o1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 186.03
Volume : 183.695
Density : 1.013
nHA : 3
nHD : 0
nRot : 0
nRing : 3
Max Ring : 13
nHet: 3
fChar : 0
nRig : 16
Flexibility : 0
Stereo Centers : 0
TPSA : 43.35
logS : -3.391
logP: 2.101
logD7.4 : 2.392
ABSORPTION
Caco-2 Permeability : -4.688
MDCK Permeability : 0.0000252068
Pgp-inhibitor : 0.006
Pgp-substrate : 0.727
HIA : 0.006
F20% : 0.941
F30% : 0.998
DISTRIBUTION
PPB : 0.911849
VD : 1.357
BBB Penetration : 0.028
Fu : 0.107659
METABOLISM
CYP 1A2 inhibitor : 0.992
CYP 1A2 substrate : 0.726
CYP 2C19 inhibitor : 0.422
CYP 2C19 substrate : 0.065
CYP 2C9 inhibitor : 0.112
CYP 2C9 substrate : 0.823
CYP 2D6 inhibitor : 0.833
CYP 2D6 substrate : 0.863
CYP 3A4 inhibitor : 0.72
CYP 3A4 substrate : 0.213
|
|
MEDICINAL CHEMISTRY
QED : 0.506
SAscore : 2.372
Fsp : 0
MCE-18 : 14
NPscore : 1.242
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.024
H-HT : 0.602
DILI : 0.957
AMES Toxicity : 0.269
Rat Oral Acute Toxicity : 0.735
FDAMDD : 0.112
Skin Sensitization : 0.106
Carcinogencity : 0.892
Eye Corrosion : 0.061
Eye Irritation : 0.897
Respiratory Toxicity : 0.803
Bioconcentration Factor : 1.369
IGC50 : 3.748
LC50FM : 4.395
LC50DM : 4.828
NR-AR : 0.04
NR-AR-LBD: 0.006
NR-AhR : 0.875
NR-Aromatase : 0.206
NR-ER : 0.213
NR-ER-LBD : 0.008
NR-PPAR-gamma : 0.093
SR-ARE : 0.224
SR-ATAD5 : 0.395
SR-HSE : 0.125
SR-MMP : 0.154
SR-p53 : 0.371
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 4
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 12.32
t1/2 : 0.593
|