Canonical Smiles : Cc(=Ccc1=C2C(=C(C=C1O)O)C(=O)C(=Co2)C3=Cc=C(C=C3)O)C
Inchi Key : Ygccasgfioixin-Uhfffaoysa-N
IUPAC : 5,7-Dihydroxy-3-(4-Hydroxyphenyl)-8-(3-Methylbut-2-Enyl)Chromen-4-One
Pubchem ID : 5317480
Smiles : CC(C)=CCc1c(O)cc(O)c2c(=O)c(-c3ccc(O)cc3)coc12
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 338.12
Volume : 349.03
Density : 0.969
nHA : 5
nHD : 3
nRot : 3
nRing : 3
Max Ring : 10
nHet: 5
fChar : 0
nRig : 19
Flexibility : 0.158
Stereo Centers : 0
TPSA : 90.9
logS : -3.091
logP: 4.464
logD7.4 : 3.01
ABSORPTION
Caco-2 Permeability : -4.789
MDCK Permeability : 0.0000130036
Pgp-inhibitor : 0.005
Pgp-substrate : 0.219
HIA : 0.008
F20% : 0.874
F30% : 0.678
DISTRIBUTION
PPB : 0.973635
VD : 0.601
BBB Penetration : 0.008
Fu : 0.0272376
METABOLISM
CYP 1A2 inhibitor : 0.942
CYP 1A2 substrate : 0.154
CYP 2C19 inhibitor : 0.907
CYP 2C19 substrate : 0.052
CYP 2C9 inhibitor : 0.817
CYP 2C9 substrate : 0.891
CYP 2D6 inhibitor : 0.8
CYP 2D6 substrate : 0.316
CYP 3A4 inhibitor : 0.308
CYP 3A4 substrate : 0.113
|
|
MEDICINAL CHEMISTRY
QED : 0.626
SAscore : 2.708
Fsp : 0.15
MCE-18 : 19
NPscore : 1.875
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.023
H-HT : 0.314
DILI : 0.796
AMES Toxicity : 0.175
Rat Oral Acute Toxicity : 0.409
FDAMDD : 0.055
Skin Sensitization : 0.883
Carcinogencity : 0.276
Eye Corrosion : 0.003
Eye Irritation : 0.793
Respiratory Toxicity : 0.199
Bioconcentration Factor : 1.242
IGC50 : 4.748
LC50FM : 5.978
LC50DM : 6.207
NR-AR : 0.014
NR-AR-LBD: 0.126
NR-AhR : 0.948
NR-Aromatase : 0.832
NR-ER : 0.964
NR-ER-LBD : 0.979
NR-PPAR-gamma : 0.95
SR-ARE : 0.887
SR-ATAD5 : 0.615
SR-HSE : 0.66
SR-MMP : 0.961
SR-p53 : 0.887
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 8.369
t1/2 : 0.791
|