Canonical Smiles : CC1=CC(=O)C2=C(O1)C=C3C=C(C(=C(C3=C2O)OC)C4=C5C(=C(C6=C4C=C(C=C6O)OC)O)C(=O)C=C(O5)C)OC
Inchi Key : DVSATZLPJVYIRI-UHFFFAOYSA-N
IUPAC : 7-(5,6-dihydroxy-8-methoxy-2-methyl-4-oxobenzo[g]chromen-10-yl)-5-hydroxy-6,8-dimethoxy-2-methylbenzo[g]chromen-4-one
Pubchem ID : 155008
Smiles : COc1cc(=O)c2c(O)c3c(O)cc(C)oc3c(-c3c(OC)cc4cc5oc(C)cc(=O)c5c(O)c4c3OC)c2c1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 556.14
Volume : 544.385
Density : 1.022
nHA : 10
nHD : 3
nRot : 4
nRing : 6
Max Ring : 14
nHet: 10
fChar : 0
nRig : 34
Flexibility : 0.118
Stereo Centers : 0
TPSA : 148.8
logS : -4.744
logP: 5.915
logD7.4 : 2.457
ABSORPTION
Caco-2 Permeability : -5.166
MDCK Permeability : 0.0000172038
Pgp-inhibitor : 0.905
Pgp-substrate : 0.102
HIA : 0.703
F20% : 0.001
F30% : 0.909
DISTRIBUTION
PPB : 0.704815
VD : 0.47
BBB Penetration : 0.001
Fu : 0.478264
METABOLISM
CYP 1A2 inhibitor : 0.282
CYP 1A2 substrate : 0.983
CYP 2C19 inhibitor : 0.392
CYP 2C19 substrate : 0.149
CYP 2C9 inhibitor : 0.745
CYP 2C9 substrate : 0.891
CYP 2D6 inhibitor : 0.008
CYP 2D6 substrate : 0.781
CYP 3A4 inhibitor : 0.062
CYP 3A4 substrate : 0.153
|
|
MEDICINAL CHEMISTRY
QED : 0.233
SAscore : 3.439
Fsp : 0.161
MCE-18 : 38
NPscore : 1.292
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.002
H-HT : 0.152
DILI : 0.982
AMES Toxicity : 0.134
Rat Oral Acute Toxicity : 0.101
FDAMDD : 0.931
Skin Sensitization : 0.241
Carcinogencity : 0.017
Eye Corrosion : 0.003
Eye Irritation : 0.543
Respiratory Toxicity : 0.066
Bioconcentration Factor : 0.505
IGC50 : 4.549
LC50FM : 5.873
LC50DM : 6.364
NR-AR : 0.052
NR-AR-LBD: 0.588
NR-AhR : 0.99
NR-Aromatase : 0.895
NR-ER : 0.471
NR-ER-LBD : 0.626
NR-PPAR-gamma : 0.464
SR-ARE : 0.865
SR-ATAD5 : 0.909
SR-HSE : 0.112
SR-MMP : 0.967
SR-p53 : 0.998
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 4
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 2.369
t1/2 : 0.138
|