Canonical Smiles : Cc(=Ccc1=C(C(=Cc(=C1)C2Cc(=O)C3=C(C=C(C=C3O2)O)O)O)O)C
Inchi Key : Sfqigpzcfntpod-Krwdzbqosa-N
IUPAC : (2S)-2-[3,4-Dihydroxy-5-(3-Methylbut-2-Enyl)Phenyl]-5,7-Dihydroxy-2,3-Dihydrochromen-4-One
Pubchem ID : 73205
Smiles : CC(C)=CCc1cc(C2CC(=O)c3c(O)cc(O)cc3O2)cc(O)c1O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 356.13
Volume : 360.456
Density : 0.988
nHA : 6
nHD : 4
nRot : 3
nRing : 3
Max Ring : 10
nHet: 6
fChar : 0
nRig : 19
Flexibility : 0.158
Stereo Centers : 1
TPSA : 107.22
logS : -3.719
logP: 3.926
logD7.4 : 3.029
ABSORPTION
Caco-2 Permeability : -4.965
MDCK Permeability : 0.00000848261
Pgp-inhibitor : 0.013
Pgp-substrate : 0.011
HIA : 0.011
F20% : 0.995
F30% : 0.996
DISTRIBUTION
PPB : 0.966109
VD : 0.633
BBB Penetration : 0.009
Fu : 0.0390239
METABOLISM
CYP 1A2 inhibitor : 0.809
CYP 1A2 substrate : 0.351
CYP 2C19 inhibitor : 0.75
CYP 2C19 substrate : 0.056
CYP 2C9 inhibitor : 0.85
CYP 2C9 substrate : 0.766
CYP 2D6 inhibitor : 0.848
CYP 2D6 substrate : 0.293
CYP 3A4 inhibitor : 0.576
CYP 3A4 substrate : 0.14
|
|
MEDICINAL CHEMISTRY
QED : 0.493
SAscore : 3.369
Fsp : 0.25
MCE-18 : 63.2
NPscore : 2.357
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 1
ALARM NMR Rule : 3
BMS Rule : 1
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.04
H-HT : 0.316
DILI : 0.873
AMES Toxicity : 0.136
Rat Oral Acute Toxicity : 0.615
FDAMDD : 0.875
Skin Sensitization : 0.954
Carcinogencity : 0.186
Eye Corrosion : 0.003
Eye Irritation : 0.906
Respiratory Toxicity : 0.491
Bioconcentration Factor : 1.28
IGC50 : 5.071
LC50FM : 6.578
LC50DM : 6.375
NR-AR : 0.012
NR-AR-LBD: 0.219
NR-AhR : 0.925
NR-Aromatase : 0.302
NR-ER : 0.796
NR-ER-LBD : 0.907
NR-PPAR-gamma : 0.974
SR-ARE : 0.925
SR-ATAD5 : 0.5
SR-HSE : 0.903
SR-MMP : 0.972
SR-p53 : 0.883
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 10
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 20.267
t1/2 : 0.795
|