Canonical Smiles : Cc(=Ccc1=C(Oc2=Cc3=C(C=Cc(O3)(C)C)C(=C2C1=O)O)C4=C(C=C(C=C4)O)O)C
Inchi Key : Xiwcduhpymofil-Uhfffaoysa-N
IUPAC : 8-(2,4-Dihydroxyphenyl)-5-Hydroxy-2,2-Dimethyl-7-(3-Methylbut-2-Enyl)Pyrano[3,2-G]Chromen-6-One
Pubchem ID : 5319925
Smiles : CC(C)=CCc1c(-c2ccc(O)cc2O)oc2cc3c(c(O)c2c1=O)C=CC(C)(C)O3
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 420.16
Volume : 433.107
Density : 0.97
nHA : 6
nHD : 3
nRot : 3
nRing : 4
Max Ring : 14
nHet: 6
fChar : 0
nRig : 24
Flexibility : 0.125
Stereo Centers : 0
TPSA : 100.13
logS : -2.673
logP: 6.145
logD7.4 : 3.758
ABSORPTION
Caco-2 Permeability : -4.865
MDCK Permeability : 0.000016164
Pgp-inhibitor : 0.513
Pgp-substrate : 0.005
HIA : 0.043
F20% : 0.03
F30% : 0.116
DISTRIBUTION
PPB : 0.98494
VD : 0.559
BBB Penetration : 0.006
Fu : 0.0388173
METABOLISM
CYP 1A2 inhibitor : 0.803
CYP 1A2 substrate : 0.204
CYP 2C19 inhibitor : 0.916
CYP 2C19 substrate : 0.059
CYP 2C9 inhibitor : 0.894
CYP 2C9 substrate : 0.936
CYP 2D6 inhibitor : 0.91
CYP 2D6 substrate : 0.287
CYP 3A4 inhibitor : 0.597
CYP 3A4 substrate : 0.104
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MEDICINAL CHEMISTRY
QED : 0.499
SAscore : 3.263
Fsp : 0.24
MCE-18 : 55.742
NPscore : 2.628
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 : 0.031
H-HT : 0.932
DILI : 0.968
AMES Toxicity : 0.407
Rat Oral Acute Toxicity : 0.348
FDAMDD : 0.859
Skin Sensitization : 0.666
Carcinogencity : 0.692
Eye Corrosion : 0.003
Eye Irritation : 0.342
Respiratory Toxicity : 0.539
Bioconcentration Factor : 1.215
IGC50 : 4.934
LC50FM : 6.18
LC50DM : 6.188
NR-AR : 0.013
NR-AR-LBD: 0.556
NR-AhR : 0.966
NR-Aromatase : 0.939
NR-ER : 0.923
NR-ER-LBD : 0.94
NR-PPAR-gamma : 0.983
SR-ARE : 0.908
SR-ATAD5 : 0.521
SR-HSE : 0.876
SR-MMP : 0.979
SR-p53 : 0.98
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 5
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 3.095
t1/2 : 0.291
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