Canonical Smiles : CC(=CCCC(=CCOC1=CC2=C(C=C1)C=CC(=O)O2)C)C
Inchi Key : RSDDHGSKLOSQFK-RVDMUPIBSA-N
IUPAC : 7-[(2E)-3,7-dimethylocta-2,6-dienoxy]chromen-2-one
Pubchem ID : 1550607
Smiles : CC(C)=CCCC(C)=CCOc1ccc2ccc(=O)oc2c1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 298.16
Volume : 327.983
Density : 0.909
nHA : 3
nHD : 0
nRot : 6
nRing : 2
Max Ring : 10
nHet: 3
fChar : 0
nRig : 14
Flexibility : 0.429
Stereo Centers : 0
TPSA : 39.44
logS : -5.577
logP: 5.868
logD7.4 : 4.186
ABSORPTION
Caco-2 Permeability : -4.705
MDCK Permeability : 0.0000175755
Pgp-inhibitor : 0.986
Pgp-substrate : 0.008
HIA : 0.004
F20% : 0.891
F30% : 0.995
DISTRIBUTION
PPB : 0.885733
VD : 2.671
BBB Penetration : 0.016
Fu : 0.0673805
METABOLISM
CYP 1A2 inhibitor : 0.967
CYP 1A2 substrate : 0.264
CYP 2C19 inhibitor : 0.865
CYP 2C19 substrate : 0.105
CYP 2C9 inhibitor : 0.749
CYP 2C9 substrate : 0.928
CYP 2D6 inhibitor : 0.589
CYP 2D6 substrate : 0.854
CYP 3A4 inhibitor : 0.452
CYP 3A4 substrate : 0.235
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MEDICINAL CHEMISTRY
QED : 0.564
SAscore : 2.498
Fsp : 0.316
MCE-18 : 12
NPscore : 1.415
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.078
H-HT : 0.942
DILI : 0.847
AMES Toxicity : 0.067
Rat Oral Acute Toxicity : 0.038
FDAMDD : 0.113
Skin Sensitization : 0.665
Carcinogencity : 0.744
Eye Corrosion : 0.004
Eye Irritation : 0.815
Respiratory Toxicity : 0.062
Bioconcentration Factor : 3.032
IGC50 : 4.064
LC50FM : 5.98
LC50DM : 6.346
NR-AR : 0.039
NR-AR-LBD: 0.007
NR-AhR : 0.143
NR-Aromatase : 0.136
NR-ER : 0.232
NR-ER-LBD : 0.05
NR-PPAR-gamma : 0.006
SR-ARE : 0.535
SR-ATAD5 : 0.018
SR-HSE : 0.718
SR-MMP : 0.461
SR-p53 : 0.332
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 2
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 13.752
t1/2 : 0.114
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