Canonical Smiles : Ccc(C)C1=Cc(=O)Oc2=C1C(=C(C(=C2C(=O)C(C)Cc)O)Cc=C(C)C)O
Inchi Key : Yyafotwmpgoedc-Uhfffaoysa-N
IUPAC : 4-Butan-2-Yl-5,7-Dihydroxy-8-(2-Methylbutanoyl)-6-(3-Methylbut-2-Enyl)Chromen-2-One
Pubchem ID : 12309873
Smiles : CCC(C)C(=O)c1c(O)c(CC=C(C)C)c(O)c2c(C(C)CC)cc(=O)oc12
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 386.21
Volume : 414.747
Density : 0.931
nHA : 5
nHD : 2
nRot : 7
nRing : 2
Max Ring : 10
nHet: 5
fChar : 0
nRig : 14
Flexibility : 0.5
Stereo Centers : 2
TPSA : 87.74
logS : -4.255
logP: 6.007
logD7.4 : 3.994
ABSORPTION
Caco-2 Permeability : -4.745
MDCK Permeability : 0.000014951
Pgp-inhibitor : 0.434
Pgp-substrate : 0.081
HIA : 0.055
F20% : 0.124
F30% : 0.114
DISTRIBUTION
PPB : 0.975363
VD : 1.173
BBB Penetration : 0.013
Fu : 0.0457027
METABOLISM
CYP 1A2 inhibitor : 0.688
CYP 1A2 substrate : 0.896
CYP 2C19 inhibitor : 0.748
CYP 2C19 substrate : 0.21
CYP 2C9 inhibitor : 0.887
CYP 2C9 substrate : 0.836
CYP 2D6 inhibitor : 0.446
CYP 2D6 substrate : 0.195
CYP 3A4 inhibitor : 0.236
CYP 3A4 substrate : 0.229
|
|
MEDICINAL CHEMISTRY
QED : 0.375
SAscore : 3.822
Fsp : 0.478
MCE-18 : 36
NPscore : 1.883
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 : 0.006
H-HT : 0.839
DILI : 0.941
AMES Toxicity : 0.053
Rat Oral Acute Toxicity : 0.679
FDAMDD : 0.67
Skin Sensitization : 0.493
Carcinogencity : 0.2
Eye Corrosion : 0.003
Eye Irritation : 0.151
Respiratory Toxicity : 0.742
Bioconcentration Factor : 1.226
IGC50 : 4.852
LC50FM : 5.852
LC50DM : 6.435
NR-AR : 0.251
NR-AR-LBD: 0.053
NR-AhR : 0.685
NR-Aromatase : 0.79
NR-ER : 0.21
NR-ER-LBD : 0.664
NR-PPAR-gamma : 0.909
SR-ARE : 0.665
SR-ATAD5 : 0.009
SR-HSE : 0.779
SR-MMP : 0.95
SR-p53 : 0.954
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 9.455
t1/2 : 0.118
|