Canonical Smiles : CC(=CCC1=CC2=C(C=C1OC)OCC3C2OC4=C3C=CC(=C4)O)C
Inchi Key : FZFGGNNUYSILSL-UWJYYQICSA-N
IUPAC : (6aR,11aR)-3-methoxy-2-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-9-ol
Pubchem ID : 467497
Smiles : COc1cc2c(cc1CC=C(C)C)C1Oc3cc(O)ccc3C1CO2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 338.15
Volume : 354.252
Density : 0.955
nHA : 4
nHD : 1
nRot : 3
nRing : 4
Max Ring : 17
nHet: 4
fChar : 0
nRig : 21
Flexibility : 0.143
Stereo Centers : 2
TPSA : 47.92
logS : -3.351
logP: 5.071
logD7.4 : 4.238
ABSORPTION
Caco-2 Permeability : -4.87
MDCK Permeability : 0.0000153047
Pgp-inhibitor : 0.088
Pgp-substrate : 0.01
HIA : 0.006
F20% : 0.247
F30% : 0.037
DISTRIBUTION
PPB : 0.981265
VD : 3.341
BBB Penetration : 0.052
Fu : 0.0279273
METABOLISM
CYP 1A2 inhibitor : 0.567
CYP 1A2 substrate : 0.945
CYP 2C19 inhibitor : 0.968
CYP 2C19 substrate : 0.804
CYP 2C9 inhibitor : 0.893
CYP 2C9 substrate : 0.941
CYP 2D6 inhibitor : 0.81
CYP 2D6 substrate : 0.913
CYP 3A4 inhibitor : 0.807
CYP 3A4 substrate : 0.639
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MEDICINAL CHEMISTRY
QED : 0.836
SAscore : 3.533
Fsp : 0.333
MCE-18 : 70.714
NPscore : 2.408
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.071
H-HT : 0.457
DILI : 0.36
AMES Toxicity : 0.674
Rat Oral Acute Toxicity : 0.214
FDAMDD : 0.851
Skin Sensitization : 0.622
Carcinogencity : 0.265
Eye Corrosion : 0.003
Eye Irritation : 0.234
Respiratory Toxicity : 0.514
Bioconcentration Factor : 2.825
IGC50 : 5.077
LC50FM : 7.238
LC50DM : 6.969
NR-AR : 0.161
NR-AR-LBD: 0.141
NR-AhR : 0.918
NR-Aromatase : 0.856
NR-ER : 0.518
NR-ER-LBD : 0.841
NR-PPAR-gamma : 0.011
SR-ARE : 0.847
SR-ATAD5 : 0.642
SR-HSE : 0.772
SR-MMP : 0.954
SR-p53 : 0.881
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 : 12.222
t1/2 : 0.161
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