Canonical Smiles : Cc1=C(C2=C(C=C1O)Occ(C2=O)Cc3=Cc4=C(C=C3)Oco4)O
Inchi Key : Qbrltnyecodtfp-Uhfffaoysa-N
IUPAC : 3-(1,3-Benzodioxol-5-Ylmethyl)-5,7-Dihydroxy-6-Methyl-2,3-Dihydrochromen-4-One
Pubchem ID : 9996586
Smiles : Cc1c(O)cc2c(c1O)C(=O)C(Cc1ccc3c(c1)OCO3)CO2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 328.09
Volume : 319.945
Density : 1.025
nHA : 6
nHD : 2
nRot : 2
nRing : 4
Max Ring : 10
nHet: 6
fChar : 0
nRig : 22
Flexibility : 0.091
Stereo Centers : 1
TPSA : 85.22
logS : -4.198
logP: 3.436
logD7.4 : 2.974
ABSORPTION
Caco-2 Permeability : -4.786
MDCK Permeability : 0.000022626
Pgp-inhibitor : 0.008
Pgp-substrate : 0.001
HIA : 0.005
F20% : 0.004
F30% : 0.01
DISTRIBUTION
PPB : 1.00022
VD : 0.461
BBB Penetration : 0.017
Fu : 0.0105754
METABOLISM
CYP 1A2 inhibitor : 0.971
CYP 1A2 substrate : 0.457
CYP 2C19 inhibitor : 0.948
CYP 2C19 substrate : 0.113
CYP 2C9 inhibitor : 0.866
CYP 2C9 substrate : 0.791
CYP 2D6 inhibitor : 0.962
CYP 2D6 substrate : 0.9
CYP 3A4 inhibitor : 0.911
CYP 3A4 substrate : 0.294
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MEDICINAL CHEMISTRY
QED : 0.881
SAscore : 3.141
Fsp : 0.278
MCE-18 : 71.739
NPscore : 1.622
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.04
H-HT : 0.172
DILI : 0.557
AMES Toxicity : 0.178
Rat Oral Acute Toxicity : 0.222
FDAMDD : 0.285
Skin Sensitization : 0.89
Carcinogencity : 0.883
Eye Corrosion : 0.003
Eye Irritation : 0.803
Respiratory Toxicity : 0.188
Bioconcentration Factor : 1.265
IGC50 : 4.825
LC50FM : 5.321
LC50DM : 6.447
NR-AR : 0.032
NR-AR-LBD: 0.108
NR-AhR : 0.965
NR-Aromatase : 0.07
NR-ER : 0.476
NR-ER-LBD : 0.42
NR-PPAR-gamma : 0.83
SR-ARE : 0.79
SR-ATAD5 : 0.717
SR-HSE : 0.846
SR-MMP : 0.896
SR-p53 : 0.891
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 6
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 18.103
t1/2 : 0.221
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