Canonical Smiles : CC1(C=CC2=C(O1)C=C3C(=C2OC)C=CC(=O)O3)C
Inchi Key : JSJIIHRNDMLJGK-UHFFFAOYSA-N
IUPAC : 5-methoxy-2,2-dimethylpyrano[3,2-g]chromen-8-one
Pubchem ID : 66548
Smiles : CC1(C=CC2=C(O1)C=C3C(=C2OC)C=CC(=O)O3)C
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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 : -3.963
logP: 3.41
logD7.4 : 3.387
ABSORPTION
Caco-2 Permeability : -4.654
MDCK Permeability : 0.0000186212
Pgp-inhibitor : 0.99
Pgp-substrate : 0
HIA : 0.009
F20% : 0.003
F30% : 0.642
DISTRIBUTION
PPB : 0.900547
VD : 0.77
BBB Penetration : 0.066
Fu : 0.0915762
METABOLISM
CYP 1A2 inhibitor : 0.969
CYP 1A2 substrate : 0.908
CYP 2C19 inhibitor : 0.673
CYP 2C19 substrate : 0.69
CYP 2C9 inhibitor : 0.371
CYP 2C9 substrate : 0.844
CYP 2D6 inhibitor : 0.856
CYP 2D6 substrate : 0.805
CYP 3A4 inhibitor : 0.552
CYP 3A4 substrate : 0.529
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MEDICINAL CHEMISTRY
QED : 0.738
SAscore : 2.812
Fsp : 0.267
MCE-18 : 37.895
NPscore : 2.295
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 : 0.045
H-HT : 0.895
DILI : 0.729
AMES Toxicity : 0.038
Rat Oral Acute Toxicity : 0.774
FDAMDD : 0.228
Skin Sensitization : 0.201
Carcinogencity : 0.88
Eye Corrosion : 0.004
Eye Irritation : 0.224
Respiratory Toxicity : 0.799
Bioconcentration Factor : 2.009
IGC50 : 3.527
LC50FM : 4.008
LC50DM : 5.494
NR-AR : 0.04
NR-AR-LBD: 0.067
NR-AhR : 0.904
NR-Aromatase : 0.767
NR-ER : 0.107
NR-ER-LBD : 0.631
NR-PPAR-gamma : 0.905
SR-ARE : 0.257
SR-ATAD5 : 0.472
SR-HSE : 0.704
SR-MMP : 0.488
SR-p53 : 0.895
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 : 6.345
t1/2 : 0.252
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