Canonical Smiles : CC(=CCC1=CC2=C(C=C1OC)OC(CC2=O)C3=CC=C(C=C3)O)C
Inchi Key : VOCGSQHKPZSIKB-FQEVSTJZSA-N
IUPAC : (2S)-2-(4-hydroxyphenyl)-7-methoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
Pubchem ID : 10337211
Smiles : COc1cc2c(cc1CC=C(C)C)C(=O)CC(c1ccc(O)cc1)O2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 338.15
Volume : 360.172
Density : 0.939
nHA : 4
nHD : 1
nRot : 4
nRing : 3
Max Ring : 10
nHet: 4
fChar : 0
nRig : 19
Flexibility : 0.211
Stereo Centers : 1
TPSA : 55.76
logS : -4.711
logP: 4.872
logD7.4 : 3.789
ABSORPTION
Caco-2 Permeability : -4.646
MDCK Permeability : 0.000014491
Pgp-inhibitor : 0.011
Pgp-substrate : 0.004
HIA : 0.005
F20% : 0.007
F30% : 0.064
DISTRIBUTION
PPB : 0.975104
VD : 0.7
BBB Penetration : 0.065
Fu : 0.0319112
METABOLISM
CYP 1A2 inhibitor : 0.508
CYP 1A2 substrate : 0.857
CYP 2C19 inhibitor : 0.967
CYP 2C19 substrate : 0.369
CYP 2C9 inhibitor : 0.926
CYP 2C9 substrate : 0.939
CYP 2D6 inhibitor : 0.651
CYP 2D6 substrate : 0.869
CYP 3A4 inhibitor : 0.713
CYP 3A4 substrate : 0.282
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MEDICINAL CHEMISTRY
QED : 0.827
SAscore : 2.996
Fsp : 0.286
MCE-18 : 56.667
NPscore : 1.75
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.035
H-HT : 0.641
DILI : 0.693
AMES Toxicity : 0.546
Rat Oral Acute Toxicity : 0.22
FDAMDD : 0.439
Skin Sensitization : 0.189
Carcinogencity : 0.433
Eye Corrosion : 0.003
Eye Irritation : 0.419
Respiratory Toxicity : 0.604
Bioconcentration Factor : 2.06
IGC50 : 5.051
LC50FM : 7.187
LC50DM : 6.778
NR-AR : 0.036
NR-AR-LBD: 0.112
NR-AhR : 0.871
NR-Aromatase : 0.553
NR-ER : 0.804
NR-ER-LBD : 0.812
NR-PPAR-gamma : 0.469
SR-ARE : 0.739
SR-ATAD5 : 0.628
SR-HSE : 0.727
SR-MMP : 0.931
SR-p53 : 0.855
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 15.191
t1/2 : 0.242
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