Canonical Smiles : CC(=O)OC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2
Inchi Key : LPTRRECWRHWOEU-UHFFFAOYSA-N
IUPAC : (7-oxofuro[3,2-g]chromen-9-yl) acetate
Pubchem ID : 100617
Smiles : CC(=O)OC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 244.04
Volume : 233.231
Density : 1.046
nHA : 5
nHD : 0
nRot : 2
nRing : 3
Max Ring : 13
nHet: 5
fChar : 0
nRig : 17
Flexibility : 0.118
Stereo Centers : 0
TPSA : 69.65
logS : -3.563
logP: 1.722
logD7.4 : 1.801
ABSORPTION
Caco-2 Permeability : -4.718
MDCK Permeability : 0.000038775
Pgp-inhibitor : 0.008
Pgp-substrate : 0.001
HIA : 0.01
F20% : 0.017
F30% : 0.277
DISTRIBUTION
PPB : 0.833986
VD : 0.827
BBB Penetration : 0.066
Fu : 0.192176
METABOLISM
CYP 1A2 inhibitor : 0.989
CYP 1A2 substrate : 0.174
CYP 2C19 inhibitor : 0.478
CYP 2C19 substrate : 0.061
CYP 2C9 inhibitor : 0.53
CYP 2C9 substrate : 0.429
CYP 2D6 inhibitor : 0.505
CYP 2D6 substrate : 0.377
CYP 3A4 inhibitor : 0.59
CYP 3A4 substrate : 0.158
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MEDICINAL CHEMISTRY
QED : 0.373
SAscore : 2.647
Fsp : 0.077
MCE-18 : 16
NPscore : 1.213
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.004
H-HT : 0.192
DILI : 0.949
AMES Toxicity : 0.317
Rat Oral Acute Toxicity : 0.854
FDAMDD : 0.198
Skin Sensitization : 0.406
Carcinogencity : 0.887
Eye Corrosion : 0.005
Eye Irritation : 0.061
Respiratory Toxicity : 0.856
Bioconcentration Factor : 0.837
IGC50 : 3.351
LC50FM : 4.382
LC50DM : 4.366
NR-AR : 0.136
NR-AR-LBD: 0.013
NR-AhR : 0.889
NR-Aromatase : 0.486
NR-ER : 0.193
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.451
SR-ARE : 0.201
SR-ATAD5 : 0.302
SR-HSE : 0.032
SR-MMP : 0.128
SR-p53 : 0.719
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 4
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 3
EXCRETION
CL : 9.289
t1/2 : 0.848
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