Canonical Smiles : CC(=CCC1=C(C=CC(=C1OC)C2=CC3=C(C=C(C=C3)O)OC2=O)O)C
Inchi Key : JJVMESQFRGEQRH-UHFFFAOYSA-N
IUPAC : 7-hydroxy-3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]chromen-2-one
Pubchem ID : 102208347
Smiles : CC(=CCC1=C(C=CC(=C1OC)C2=CC3=C(C=C(C=C3)O)OC2=O)O)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 352.13
Volume : 366.326
Density : 0.961
nHA : 5
nHD : 2
nRot : 4
nRing : 3
Max Ring : 10
nHet: 5
fChar : 0
nRig : 19
Flexibility : 0.211
Stereo Centers : 0
TPSA : 79.9
logS : -3.546
logP: 4.739
logD7.4 : 3.56
ABSORPTION
Caco-2 Permeability : -4.75
MDCK Permeability : 0.0000151946
Pgp-inhibitor : 0.03
Pgp-substrate : 0.161
HIA : 0.006
F20% : 0.127
F30% : 0.56
DISTRIBUTION
PPB : 0.975067
VD : 0.478
BBB Penetration : 0.01
Fu : 0.0298059
METABOLISM
CYP 1A2 inhibitor : 0.945
CYP 1A2 substrate : 0.667
CYP 2C19 inhibitor : 0.957
CYP 2C19 substrate : 0.066
CYP 2C9 inhibitor : 0.845
CYP 2C9 substrate : 0.952
CYP 2D6 inhibitor : 0.871
CYP 2D6 substrate : 0.886
CYP 3A4 inhibitor : 0.714
CYP 3A4 substrate : 0.152
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MEDICINAL CHEMISTRY
QED : 0.538
SAscore : 2.64
Fsp : 0.19
MCE-18 : 19
NPscore : 1.376
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.035
H-HT : 0.877
DILI : 0.759
AMES Toxicity : 0.021
Rat Oral Acute Toxicity : 0.116
FDAMDD : 0.623
Skin Sensitization : 0.834
Carcinogencity : 0.105
Eye Corrosion : 0.003
Eye Irritation : 0.402
Respiratory Toxicity : 0.116
Bioconcentration Factor : 1.915
IGC50 : 4.937
LC50FM : 6.048
LC50DM : 6.516
NR-AR : 0.092
NR-AR-LBD: 0.096
NR-AhR : 0.87
NR-Aromatase : 0.831
NR-ER : 0.918
NR-ER-LBD : 0.919
NR-PPAR-gamma : 0.896
SR-ARE : 0.911
SR-ATAD5 : 0.735
SR-HSE : 0.779
SR-MMP : 0.961
SR-p53 : 0.911
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 : 2
EXCRETION
CL : 9.858
t1/2 : 0.285
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