Canonical Smiles : Cc1(C=Cc2=C(O1)C=C3C(=C2O)C(=O)C(=Co3)C4=Cc=C(C=C4)O)C
Inchi Key : Rqamsftxefsbpk-Uhfffaoysa-N
IUPAC : 5-Hydroxy-7-(4-Hydroxyphenyl)-2,2-Dimethylpyrano[3,2-G]Chromen-6-One
Pubchem ID : 5490139
Smiles : CC1(C)C=Cc2c(cc3occ(-c4ccc(O)cc4)c(=O)c3c2O)O1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 336.1
Volume : 340.473
Density : 0.987
nHA : 5
nHD : 2
nRot : 1
nRing : 4
Max Ring : 14
nHet: 5
fChar : 0
nRig : 23
Flexibility : 0.043
Stereo Centers : 0
TPSA : 79.9
logS : -3.291
logP: 4.395
logD7.4 : 3.072
ABSORPTION
Caco-2 Permeability : -4.698
MDCK Permeability : 0.0000206627
Pgp-inhibitor : 0.028
Pgp-substrate : 0.001
HIA : 0.011
F20% : 0.002
F30% : 0.01
DISTRIBUTION
PPB : 1.00089
VD : 0.394
BBB Penetration : 0.015
Fu : 0.00964094
METABOLISM
CYP 1A2 inhibitor : 0.917
CYP 1A2 substrate : 0.213
CYP 2C19 inhibitor : 0.91
CYP 2C19 substrate : 0.061
CYP 2C9 inhibitor : 0.88
CYP 2C9 substrate : 0.928
CYP 2D6 inhibitor : 0.867
CYP 2D6 substrate : 0.592
CYP 3A4 inhibitor : 0.658
CYP 3A4 substrate : 0.144
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MEDICINAL CHEMISTRY
QED : 0.7
SAscore : 2.839
Fsp : 0.15
MCE-18 : 50.087
NPscore : 2.258
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.046
H-HT : 0.439
DILI : 0.76
AMES Toxicity : 0.055
Rat Oral Acute Toxicity : 0.817
FDAMDD : 0.682
Skin Sensitization : 0.812
Carcinogencity : 0.867
Eye Corrosion : 0.003
Eye Irritation : 0.445
Respiratory Toxicity : 0.463
Bioconcentration Factor : 1.231
IGC50 : 4.536
LC50FM : 5.644
LC50DM : 6.362
NR-AR : 0.01
NR-AR-LBD: 0.76
NR-AhR : 0.966
NR-Aromatase : 0.832
NR-ER : 0.95
NR-ER-LBD : 0.957
NR-PPAR-gamma : 0.983
SR-ARE : 0.928
SR-ATAD5 : 0.733
SR-HSE : 0.812
SR-MMP : 0.95
SR-p53 : 0.975
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 : 2.152
t1/2 : 0.506
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