Canonical Smiles : COC1=C2C=COC2=NC3=CC=CC=C31
Inchi Key : WIONIXOBNMDJFJ-UHFFFAOYSA-N
IUPAC : 4-methoxyfuro[2,3-b]quinoline
Pubchem ID : 68085
Smiles : COc1c2ccccc2nc2occc12
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 199.06
Volume : 203.197
Density : 0.98
nHA : 3
nHD : 0
nRot : 1
nRing : 3
Max Ring : 13
nHet: 3
fChar : 0
nRig : 15
Flexibility : 0.067
Stereo Centers : 0
TPSA : 35.26
logS : -3.785
logP: 3.026
logD7.4 : 3.089
ABSORPTION
Caco-2 Permeability : -4.757
MDCK Permeability : 0.0000348653
Pgp-inhibitor : 0.002
Pgp-substrate : 0.001
HIA : 0.005
F20% : 0.002
F30% : 0.002
DISTRIBUTION
PPB : 0.956828
VD : 0.618
BBB Penetration : 0.783
Fu : 0.0404483
METABOLISM
CYP 1A2 inhibitor : 0.995
CYP 1A2 substrate : 0.908
CYP 2C19 inhibitor : 0.879
CYP 2C19 substrate : 0.285
CYP 2C9 inhibitor : 0.489
CYP 2C9 substrate : 0.819
CYP 2D6 inhibitor : 0.699
CYP 2D6 substrate : 0.868
CYP 3A4 inhibitor : 0.598
CYP 3A4 substrate : 0.293
|
|
MEDICINAL CHEMISTRY
QED : 0.604
SAscore : 2.272
Fsp : 0.083
MCE-18 : 14
NPscore : 0.66
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.089
H-HT : 0.347
DILI : 0.929
AMES Toxicity : 0.794
Rat Oral Acute Toxicity : 0.506
FDAMDD : 0.142
Skin Sensitization : 0.181
Carcinogencity : 0.826
Eye Corrosion : 0.003
Eye Irritation : 0.249
Respiratory Toxicity : 0.937
Bioconcentration Factor : 2.188
IGC50 : 3.386
LC50FM : 4.325
LC50DM : 4.998
NR-AR : 0.037
NR-AR-LBD: 0.195
NR-AhR : 0.934
NR-Aromatase : 0.49
NR-ER : 0.522
NR-ER-LBD : 0.034
NR-PPAR-gamma : 0.71
SR-ARE : 0.769
SR-ATAD5 : 0.88
SR-HSE : 0.623
SR-MMP : 0.508
SR-p53 : 0.717
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 0
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 8.513
t1/2 : 0.364
|