Canonical Smiles : COC1=C2C=COC2=CC3=C1C(=O)C(=CO3)C4=CC5=C(C=C4)OCO5
Inchi Key : FRVADZRMUKVHBJ-UHFFFAOYSA-N
IUPAC : 6-(1,3-benzodioxol-5-yl)-4-methoxyfuro[3,2-g]chromen-5-one
Pubchem ID : 5317476
Smiles : COc1c2ccoc2cc2occ(-c3ccc4c(c3)OCO4)c(=O)c12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 336.06
Volume : 323.411
Density : 1.039
nHA : 6
nHD : 0
nRot : 2
nRing : 5
Max Ring : 13
nHet: 6
fChar : 0
nRig : 26
Flexibility : 0.077
Stereo Centers : 0
TPSA : 71.04
logS : -5.392
logP: 4.049
logD7.4 : 2.945
ABSORPTION
Caco-2 Permeability : -4.829
MDCK Permeability : 0.0000570891
Pgp-inhibitor : 0.081
Pgp-substrate : 0.003
HIA : 0.002
F20% : 0.001
F30% : 0.004
DISTRIBUTION
PPB : 0.935555
VD : 0.402
BBB Penetration : 0.015
Fu : 0.0651194
METABOLISM
CYP 1A2 inhibitor : 0.977
CYP 1A2 substrate : 0.249
CYP 2C19 inhibitor : 0.97
CYP 2C19 substrate : 0.065
CYP 2C9 inhibitor : 0.808
CYP 2C9 substrate : 0.926
CYP 2D6 inhibitor : 0.903
CYP 2D6 substrate : 0.919
CYP 3A4 inhibitor : 0.897
CYP 3A4 substrate : 0.135
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MEDICINAL CHEMISTRY
QED : 0.552
SAscore : 2.627
Fsp : 0.105
MCE-18 : 52.381
NPscore : 1.09
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.138
H-HT : 0.109
DILI : 0.805
AMES Toxicity : 0.055
Rat Oral Acute Toxicity : 0.225
FDAMDD : 0.463
Skin Sensitization : 0.301
Carcinogencity : 0.872
Eye Corrosion : 0.003
Eye Irritation : 0.389
Respiratory Toxicity : 0.793
Bioconcentration Factor : 2.77
IGC50 : 4.491
LC50FM : 6.369
LC50DM : 6.871
NR-AR : 0.299
NR-AR-LBD: 0.265
NR-AhR : 0.985
NR-Aromatase : 0.653
NR-ER : 0.821
NR-ER-LBD : 0.731
NR-PPAR-gamma : 0.157
SR-ARE : 0.929
SR-ATAD5 : 0.943
SR-HSE : 0.484
SR-MMP : 0.839
SR-p53 : 0.949
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 9.326
t1/2 : 0.158
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