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Details of : 2,4,5,6-Phenanthrenetetrol
Canonical Smiles : C1=CC2=CC(=CC(=C2C3=C1C=CC(=C3O)O)O)O
Inchi Key : JSLUYTKYLIDAEB-UHFFFAOYSA-N
IUPAC : phenanthrene-2,4,5,6-tetrol
Pubchem ID : 129206075
Smiles : C1=CC2=CC(=CC(=C2C3=C1C=CC(=C3O)O)O)O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 242.06
Volume : 241.737
Density : 1.001
nHA : 4
nHD : 4
nRot : 0
nRing : 3
Max Ring : 14
nHet: 4
fChar : 0
nRig : 16
Flexibility : 0
Stereo Centers : 0
TPSA : 80.92
logS : -3.559
logP: 3.038
logD7.4 : 2.78
ABSORPTION
Caco-2 Permeability : -5.108
MDCK Permeability : 0.00000635448
Pgp-inhibitor : 0.009
Pgp-substrate : 0.004
HIA : 0.919
F20% : 0.94
F30% : 1
DISTRIBUTION
PPB : 0.974403
VD : 0.579
BBB Penetration : 0.011
Fu : 0.0415715
METABOLISM
CYP 1A2 inhibitor : 0.987
CYP 1A2 substrate : 0.159
CYP 2C19 inhibitor : 0.099
CYP 2C19 substrate : 0.053
CYP 2C9 inhibitor : 0.588
CYP 2C9 substrate : 0.83
CYP 2D6 inhibitor : 0.55
CYP 2D6 substrate : 0.469
CYP 3A4 inhibitor : 0.178
CYP 3A4 substrate : 0.078
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MEDICINAL CHEMISTRY
QED : 0.361
SAscore : 2.429
Fsp : 0
MCE-18 : 17
NPscore : 1.275
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 1
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 2
TOXICOLOGY
hERG Blockers : 0.014
H-HT : 0.035
DILI : 0.876
AMES Toxicity : 0.781
Rat Oral Acute Toxicity : 0.384
FDAMDD : 0.692
Skin Sensitization : 0.959
Carcinogencity : 0.711
Eye Corrosion : 0.115
Eye Irritation : 0.96
Respiratory Toxicity : 0.402
Bioconcentration Factor : 1.211
IGC50 : 4.272
LC50FM : 4.915
LC50DM : 5.797
NR-AR : 0.005
NR-AR-LBD: 0.665
NR-AhR : 0.989
NR-Aromatase : 0.099
NR-ER : 0.919
NR-ER-LBD : 0.982
NR-PPAR-gamma : 0.953
SR-ARE : 0.9
SR-ATAD5 : 0.336
SR-HSE : 0.926
SR-MMP : 0.97
SR-p53 : 0.934
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 4
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 10
Non Biodegradable Rule : 1
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 3
EXCRETION
CL : 15.49
t1/2 : 0.872
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