Canonical Smiles : C1OC2=C(O1)C=C(C=C2)C3=CC(=O)C4=C(O3)C=C5C(=C4O)C=CO5
Inchi Key : KINXYBNHOXSQDV-UHFFFAOYSA-N
IUPAC : 7-(1,3-benzodioxol-5-yl)-4-hydroxyfuro[3,2-g]chromen-5-one
Pubchem ID : 16081689
Smiles : C1OC2=C(O1)C=C(C=C2)C3=CC(=O)C4=C(O3)C=C5C(=C4O)C=CO5
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 322.05
Volume : 306.115
Density : 1.052
nHA : 6
nHD : 1
nRot : 1
nRing : 5
Max Ring : 13
nHet: 6
fChar : 0
nRig : 26
Flexibility : 0.038
Stereo Centers : 0
TPSA : 82.04
logS : -4.517
logP: 4.35
logD7.4 : 2.787
ABSORPTION
Caco-2 Permeability : -4.797
MDCK Permeability : 0.0000255398
Pgp-inhibitor : 0.502
Pgp-substrate : 0.003
HIA : 0.003
F20% : 0.014
F30% : 0.981
DISTRIBUTION
PPB : 0.943876
VD : 0.604
BBB Penetration : 0.005
Fu : 0.0701832
METABOLISM
CYP 1A2 inhibitor : 0.984
CYP 1A2 substrate : 0.179
CYP 2C19 inhibitor : 0.955
CYP 2C19 substrate : 0.063
CYP 2C9 inhibitor : 0.736
CYP 2C9 substrate : 0.896
CYP 2D6 inhibitor : 0.906
CYP 2D6 substrate : 0.912
CYP 3A4 inhibitor : 0.814
CYP 3A4 substrate : 0.111
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MEDICINAL CHEMISTRY
QED : 0.576
SAscore : 2.587
Fsp : 0.056
MCE-18 : 52.632
NPscore : 1.074
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.049
H-HT : 0.083
DILI : 0.939
AMES Toxicity : 0.369
Rat Oral Acute Toxicity : 0.087
FDAMDD : 0.456
Skin Sensitization : 0.801
Carcinogencity : 0.925
Eye Corrosion : 0.003
Eye Irritation : 0.736
Respiratory Toxicity : 0.729
Bioconcentration Factor : 1.964
IGC50 : 4.704
LC50FM : 5.81
LC50DM : 6.56
NR-AR : 0.263
NR-AR-LBD: 0.431
NR-AhR : 0.986
NR-Aromatase : 0.801
NR-ER : 0.901
NR-ER-LBD : 0.747
NR-PPAR-gamma : 0.956
SR-ARE : 0.953
SR-ATAD5 : 0.97
SR-HSE : 0.849
SR-MMP : 0.924
SR-p53 : 0.975
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 : 3
EXCRETION
CL : 8.59
t1/2 : 0.185
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