Canonical Smiles : Cc(=Ccc1=C(C=Cc2=C1Occ(C2=O)C3=Cc(=C(C=C3Oc)O)Oc)O)C
Inchi Key : Uuvdjsnylgphhc-Uhfffaoysa-N
IUPAC : 7-Hydroxy-3-(4-Hydroxy-2,5-Dimethoxyphenyl)-8-(3-Methylbut-2-Enyl)-2,3-Dihydrochromen-4-One
Pubchem ID : 102208346
Smiles : COc1cc(C2COc3c(ccc(O)c3CC=C(C)C)C2=O)c(OC)cc1O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 384.16
Volume : 395.048
Density : 0.972
nHA : 6
nHD : 2
nRot : 5
nRing : 3
Max Ring : 10
nHet: 6
fChar : 0
nRig : 19
Flexibility : 0.263
Stereo Centers : 1
TPSA : 85.22
logS : -3.94
logP: 4.417
logD7.4 : 3.359
ABSORPTION
Caco-2 Permeability : -4.8
MDCK Permeability : 0.0000134528
Pgp-inhibitor : 0.184
Pgp-substrate : 0.087
HIA : 0.018
F20% : 0.107
F30% : 0.012
DISTRIBUTION
PPB : 0.981646
VD : 0.546
BBB Penetration : 0.013
Fu : 0.0294878
METABOLISM
CYP 1A2 inhibitor : 0.646
CYP 1A2 substrate : 0.955
CYP 2C19 inhibitor : 0.861
CYP 2C19 substrate : 0.629
CYP 2C9 inhibitor : 0.856
CYP 2C9 substrate : 0.925
CYP 2D6 inhibitor : 0.747
CYP 2D6 substrate : 0.876
CYP 3A4 inhibitor : 0.74
CYP 3A4 substrate : 0.604
|
|
MEDICINAL CHEMISTRY
QED : 0.759
SAscore : 3.275
Fsp : 0.318
MCE-18 : 62.759
NPscore : 1.902
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.03
H-HT : 0.415
DILI : 0.247
AMES Toxicity : 0.049
Rat Oral Acute Toxicity : 0.49
FDAMDD : 0.525
Skin Sensitization : 0.674
Carcinogencity : 0.085
Eye Corrosion : 0.003
Eye Irritation : 0.386
Respiratory Toxicity : 0.405
Bioconcentration Factor : 1.678
IGC50 : 5.089
LC50FM : 7.065
LC50DM : 6.908
NR-AR : 0.025
NR-AR-LBD: 0.119
NR-AhR : 0.932
NR-Aromatase : 0.57
NR-ER : 0.646
NR-ER-LBD : 0.755
NR-PPAR-gamma : 0.875
SR-ARE : 0.805
SR-ATAD5 : 0.686
SR-HSE : 0.816
SR-MMP : 0.935
SR-p53 : 0.846
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 7
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 11.912
t1/2 : 0.292
|