Canonical Smiles : Cc1=C(C(=C2C(=O)C(Cc(=O)C2=C1O)Oc)O)Cc(=O)C
Inchi Key : Uglovsngpcfkoq-Uhfffaoysa-N
IUPAC : 5,8-Dihydroxy-2-Methoxy-6-Methyl-7-(2-Oxopropyl)-2,3-Dihydronaphthalene-1,4-Dione
Pubchem ID : 129682919
Smiles : COc1cc(O)c2c(O)c(C)c(CC(C)=O)c(O)c2c1O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 292.09
Volume : 287.806
Density : 1.015
nHA : 6
nHD : 4
nRot : 3
nRing : 2
Max Ring : 10
nHet: 6
fChar : 0
nRig : 12
Flexibility : 0.25
Stereo Centers : 0
TPSA : 107.22
logS : -2.355
logP: 2.069
logD7.4 : 1.262
ABSORPTION
Caco-2 Permeability : -5.055
MDCK Permeability : 0.00000586245
Pgp-inhibitor : 0.015
Pgp-substrate : 0.955
HIA : 0.055
F20% : 0.743
F30% : 0.052
DISTRIBUTION
PPB : 0.96953
VD : 0.469
BBB Penetration : 0.006
Fu : 0.0825925
METABOLISM
CYP 1A2 inhibitor : 0.494
CYP 1A2 substrate : 0.962
CYP 2C19 inhibitor : 0.024
CYP 2C19 substrate : 0.128
CYP 2C9 inhibitor : 0.231
CYP 2C9 substrate : 0.806
CYP 2D6 inhibitor : 0.082
CYP 2D6 substrate : 0.292
CYP 3A4 inhibitor : 0.066
CYP 3A4 substrate : 0.191
|
|
MEDICINAL CHEMISTRY
QED : 0.645
SAscore : 2.751
Fsp : 0.267
MCE-18 : 16
NPscore : 1.42
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.047
H-HT : 0.116
DILI : 0.849
AMES Toxicity : 0.353
Rat Oral Acute Toxicity : 0.045
FDAMDD : 0.265
Skin Sensitization : 0.908
Carcinogencity : 0.027
Eye Corrosion : 0.013
Eye Irritation : 0.901
Respiratory Toxicity : 0.06
Bioconcentration Factor : 0.875
IGC50 : 3.827
LC50FM : 4.107
LC50DM : 5.852
NR-AR : 0.003
NR-AR-LBD: 0.045
NR-AhR : 0.896
NR-Aromatase : 0.167
NR-ER : 0.618
NR-ER-LBD : 0.579
NR-PPAR-gamma : 0.774
SR-ARE : 0.814
SR-ATAD5 : 0.3
SR-HSE : 0.152
SR-MMP : 0.938
SR-p53 : 0.945
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 11
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 3
EXCRETION
CL : 14.181
t1/2 : 0.914
|