Canonical Smiles : Cc1(C=Cc2=C(O1)C=Cc3=C2Oc(Cc3=O)C4=Cc=C(C=C4)Oc)C
Inchi Key : Wcvzomyignkera-Uhfffaoysa-N
IUPAC : 2-(4-Methoxyphenyl)-8,8-Dimethyl-2,3-Dihydropyrano[2,3-F]Chromen-4-One
Pubchem ID : 12109666
Smiles : COc1ccc(C2CC(=O)c3ccc4c(c3O2)C=CC(C)(C)O4)cc1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 336.14
Volume : 351.616
Density : 0.956
nHA : 4
nHD : 0
nRot : 2
nRing : 4
Max Ring : 14
nHet: 4
fChar : 0
nRig : 23
Flexibility : 0.087
Stereo Centers : 1
TPSA : 44.76
logS : -5.2
logP: 4.881
logD7.4 : 4.356
ABSORPTION
Caco-2 Permeability : -4.617
MDCK Permeability : 0.0000139628
Pgp-inhibitor : 1
Pgp-substrate : 0
HIA : 0.005
F20% : 0.003
F30% : 0.008
DISTRIBUTION
PPB : 0.991925
VD : 0.543
BBB Penetration : 0.084
Fu : 0.0124884
METABOLISM
CYP 1A2 inhibitor : 0.795
CYP 1A2 substrate : 0.912
CYP 2C19 inhibitor : 0.961
CYP 2C19 substrate : 0.633
CYP 2C9 inhibitor : 0.947
CYP 2C9 substrate : 0.926
CYP 2D6 inhibitor : 0.928
CYP 2D6 substrate : 0.881
CYP 3A4 inhibitor : 0.905
CYP 3A4 substrate : 0.512
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MEDICINAL CHEMISTRY
QED : 0.805
SAscore : 3.105
Fsp : 0.286
MCE-18 : 74.111
NPscore : 1.956
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.678
H-HT : 0.913
DILI : 0.781
AMES Toxicity : 0.48
Rat Oral Acute Toxicity : 0.742
FDAMDD : 0.587
Skin Sensitization : 0.187
Carcinogencity : 0.899
Eye Corrosion : 0.003
Eye Irritation : 0.048
Respiratory Toxicity : 0.918
Bioconcentration Factor : 2.708
IGC50 : 4.555
LC50FM : 7.049
LC50DM : 6.901
NR-AR : 0.005
NR-AR-LBD: 0.169
NR-AhR : 0.86
NR-Aromatase : 0.863
NR-ER : 0.51
NR-ER-LBD : 0.706
NR-PPAR-gamma : 0.924
SR-ARE : 0.595
SR-ATAD5 : 0.685
SR-HSE : 0.782
SR-MMP : 0.891
SR-p53 : 0.887
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 4.252
t1/2 : 0.074
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