Canonical Smiles : C1=Cc=C(C=C1)C2=C3C4=C(C=C2)C(=O)C=Cc4=Cc(=C3O)O
Inchi Key : Plzociozmokldx-Uhfffaoysa-N
IUPAC : 5,6-Dihydroxy-7-Phenylphenalen-1-One
Pubchem ID : 193093
Smiles : O=C1Cc2ccc(O)c3ccc(-c4ccccc4)c(c23)C1=O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 288.08
Volume : 302.96
Density : 0.951
nHA : 3
nHD : 1
nRot : 1
nRing : 4
Max Ring : 12
nHet: 3
fChar : 0
nRig : 23
Flexibility : 0.043
Stereo Centers : 0
TPSA : 54.37
logS : -5.591
logP: 3.772
logD7.4 : 3.175
ABSORPTION
Caco-2 Permeability : -4.811
MDCK Permeability : 0.0000194935
Pgp-inhibitor : 0.009
Pgp-substrate : 0
HIA : 0.005
F20% : 0.316
F30% : 0.987
DISTRIBUTION
PPB : 0.996293
VD : 0.386
BBB Penetration : 0.199
Fu : 0.0085776
METABOLISM
CYP 1A2 inhibitor : 0.976
CYP 1A2 substrate : 0.103
CYP 2C19 inhibitor : 0.863
CYP 2C19 substrate : 0.063
CYP 2C9 inhibitor : 0.742
CYP 2C9 substrate : 0.874
CYP 2D6 inhibitor : 0.531
CYP 2D6 substrate : 0.536
CYP 3A4 inhibitor : 0.454
CYP 3A4 substrate : 0.148
|
|
MEDICINAL CHEMISTRY
QED : 0.697
SAscore : 2.353
Fsp : 0.053
MCE-18 : 44.1
NPscore : 0.804
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 1
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.029
H-HT : 0.237
DILI : 0.958
AMES Toxicity : 0.829
Rat Oral Acute Toxicity : 0.153
FDAMDD : 0.076
Skin Sensitization : 0.872
Carcinogencity : 0.89
Eye Corrosion : 0.006
Eye Irritation : 0.954
Respiratory Toxicity : 0.065
Bioconcentration Factor : 1.818
IGC50 : 5.415
LC50FM : 6.103
LC50DM : 6.348
NR-AR : 0.008
NR-AR-LBD: 0.86
NR-AhR : 0.979
NR-Aromatase : 0.575
NR-ER : 0.812
NR-ER-LBD : 0.761
NR-PPAR-gamma : 0.984
SR-ARE : 0.958
SR-ATAD5 : 0.72
SR-HSE : 0.851
SR-MMP : 0.947
SR-p53 : 0.951
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 4
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 3
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 7.251
t1/2 : 0.204
|