Canonical Smiles : Cc1(C=Cc2=C(C=C3C(=C2O1)C=Cc(=O)O3)Oc)C
Inchi Key : Wtbvbnpzxaqthi-Uhfffaoysa-N
IUPAC : 5-Methoxy-2,2-Dimethylpyrano[2,3-H]Chromen-8-One
Pubchem ID : 5317485
Smiles : COc1cc2oc(=O)ccc2c2c1C=CC(C)(C)O2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 258.09
Volume : 261.669
Density : 0.986
nHA : 4
nHD : 0
nRot : 1
nRing : 3
Max Ring : 14
nHet: 4
fChar : 0
nRig : 17
Flexibility : 0.059
Stereo Centers : 0
TPSA : 48.67
logS : -3.904
logP: 3.384
logD7.4 : 3.356
ABSORPTION
Caco-2 Permeability : -4.65
MDCK Permeability : 0.0000185004
Pgp-inhibitor : 0.991
Pgp-substrate : 0.001
HIA : 0.009
F20% : 0.004
F30% : 0.672
DISTRIBUTION
PPB : 0.897379
VD : 0.844
BBB Penetration : 0.075
Fu : 0.0951709
METABOLISM
CYP 1A2 inhibitor : 0.972
CYP 1A2 substrate : 0.913
CYP 2C19 inhibitor : 0.628
CYP 2C19 substrate : 0.714
CYP 2C9 inhibitor : 0.336
CYP 2C9 substrate : 0.861
CYP 2D6 inhibitor : 0.844
CYP 2D6 substrate : 0.8
CYP 3A4 inhibitor : 0.595
CYP 3A4 substrate : 0.499
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MEDICINAL CHEMISTRY
QED : 0.738
SAscore : 2.739
Fsp : 0.267
MCE-18 : 37.895
NPscore : 2.206
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.04
H-HT : 0.87
DILI : 0.689
AMES Toxicity : 0.03
Rat Oral Acute Toxicity : 0.839
FDAMDD : 0.429
Skin Sensitization : 0.217
Carcinogencity : 0.861
Eye Corrosion : 0.003
Eye Irritation : 0.145
Respiratory Toxicity : 0.675
Bioconcentration Factor : 2.011
IGC50 : 3.608
LC50FM : 4.057
LC50DM : 5.545
NR-AR : 0.038
NR-AR-LBD: 0.068
NR-AhR : 0.897
NR-Aromatase : 0.771
NR-ER : 0.103
NR-ER-LBD : 0.604
NR-PPAR-gamma : 0.903
SR-ARE : 0.264
SR-ATAD5 : 0.474
SR-HSE : 0.697
SR-MMP : 0.47
SR-p53 : 0.894
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 6.845
t1/2 : 0.287
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