Canonical Smiles : Cc1(C=Cc2=C(O1)C=Cc3=C2Oc(=C(C3=O)Oc)C4=Cc5=C(C=C4)Oco5)C
Inchi Key : Svcojipwispojz-Uhfffaoysa-N
IUPAC : 2-(1,3-Benzodioxol-5-Yl)-3-Methoxy-8,8-Dimethylpyrano[2,3-F]Chromen-4-One
Pubchem ID : 14033985
Smiles : COc1c(-c2ccc3c(c2)OCO3)oc2c3c(ccc2c1=O)OC(C)(C)C=C3
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 378.11
Volume : 375.299
Density : 1.007
nHA : 6
nHD : 0
nRot : 2
nRing : 5
Max Ring : 14
nHet: 6
fChar : 0
nRig : 27
Flexibility : 0.074
Stereo Centers : 0
TPSA : 67.13
logS : -4.781
logP: 4.759
logD7.4 : 4.392
ABSORPTION
Caco-2 Permeability : -4.775
MDCK Permeability : 0.0000283942
Pgp-inhibitor : 1
Pgp-substrate : 0
HIA : 0.005
F20% : 0.005
F30% : 0.028
DISTRIBUTION
PPB : 0.952042
VD : 0.523
BBB Penetration : 0.016
Fu : 0.0471498
METABOLISM
CYP 1A2 inhibitor : 0.939
CYP 1A2 substrate : 0.343
CYP 2C19 inhibitor : 0.961
CYP 2C19 substrate : 0.126
CYP 2C9 inhibitor : 0.897
CYP 2C9 substrate : 0.914
CYP 2D6 inhibitor : 0.902
CYP 2D6 substrate : 0.879
CYP 3A4 inhibitor : 0.943
CYP 3A4 substrate : 0.21
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MEDICINAL CHEMISTRY
QED : 0.659
SAscore : 2.827
Fsp : 0.227
MCE-18 : 60.148
NPscore : 1.681
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.026
H-HT : 0.941
DILI : 0.982
AMES Toxicity : 0.45
Rat Oral Acute Toxicity : 0.12
FDAMDD : 0.392
Skin Sensitization : 0.152
Carcinogencity : 0.95
Eye Corrosion : 0.003
Eye Irritation : 0.027
Respiratory Toxicity : 0.884
Bioconcentration Factor : 2.119
IGC50 : 4.134
LC50FM : 6.18
LC50DM : 5.592
NR-AR : 0.011
NR-AR-LBD: 0.16
NR-AhR : 0.973
NR-Aromatase : 0.871
NR-ER : 0.323
NR-ER-LBD : 0.679
NR-PPAR-gamma : 0.253
SR-ARE : 0.89
SR-ATAD5 : 0.78
SR-HSE : 0.323
SR-MMP : 0.835
SR-p53 : 0.931
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 6.707
t1/2 : 0.141
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