Canonical Smiles : Coc1=C(C2=C(C=C1)C(=C3C=Coc3=N2)Oc)Oc
Inchi Key : Slsiblkbhnkztb-Uhfffaoysa-N
IUPAC : 4,7,8-Trimethoxyfuro[2,3-B]Quinoline
Pubchem ID : 6760
Smiles : COc1ccc2c(OC)c3ccoc3nc2c1OC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 259.08
Volume : 255.37
Density : 1.015
nHA : 5
nHD : 0
nRot : 3
nRing : 3
Max Ring : 13
nHet: 5
fChar : 0
nRig : 15
Flexibility : 0.2
Stereo Centers : 0
TPSA : 53.72
logS : -3.358
logP: 2.585
logD7.4 : 2.925
ABSORPTION
Caco-2 Permeability : -4.766
MDCK Permeability : 0.0000343453
Pgp-inhibitor : 0.003
Pgp-substrate : 0.001
HIA : 0.017
F20% : 0.002
F30% : 0.001
DISTRIBUTION
PPB : 0.866043
VD : 0.413
BBB Penetration : 0.239
Fu : 0.0947906
METABOLISM
CYP 1A2 inhibitor : 0.963
CYP 1A2 substrate : 0.966
CYP 2C19 inhibitor : 0.863
CYP 2C19 substrate : 0.822
CYP 2C9 inhibitor : 0.52
CYP 2C9 substrate : 0.866
CYP 2D6 inhibitor : 0.486
CYP 2D6 substrate : 0.907
CYP 3A4 inhibitor : 0.749
CYP 3A4 substrate : 0.663
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MEDICINAL CHEMISTRY
QED : 0.723
SAscore : 2.523
Fsp : 0.214
MCE-18 : 16
NPscore : 0.891
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 : 0.068
H-HT : 0.162
DILI : 0.932
AMES Toxicity : 0.635
Rat Oral Acute Toxicity : 0.739
FDAMDD : 0.035
Skin Sensitization : 0.449
Carcinogencity : 0.667
Eye Corrosion : 0.003
Eye Irritation : 0.087
Respiratory Toxicity : 0.903
Bioconcentration Factor : 2.812
IGC50 : 3.186
LC50FM : 4.812
LC50DM : 6.197
NR-AR : 0.018
NR-AR-LBD: 0.42
NR-AhR : 0.941
NR-Aromatase : 0.834
NR-ER : 0.303
NR-ER-LBD : 0.155
NR-PPAR-gamma : 0.923
SR-ARE : 0.914
SR-ATAD5 : 0.929
SR-HSE : 0.849
SR-MMP : 0.746
SR-p53 : 0.926
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 8.747
t1/2 : 0.555
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