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Details of : 2,7- Napthalenediol
Canonical Smiles : C1=CC(=CC2=C1C=CC(=C2)O)O
Inchi Key : DFQICHCWIIJABH-UHFFFAOYSA-N
IUPAC : naphthalene-2,7-diol
Pubchem ID : 11397
Smiles : Oc1ccc2ccc(O)cc2c1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 160.05
Volume : 168.802
Density : 0.948
nHA : 2
nHD : 2
nRot : 0
nRing : 2
Max Ring : 10
nHet: 2
fChar : 0
nRig : 11
Flexibility : 0
Stereo Centers : 0
TPSA : 40.46
logS : -2.622
logP: 2.392
logD7.4 : 2.552
ABSORPTION
Caco-2 Permeability : -4.617
MDCK Permeability : 0.0000155098
Pgp-inhibitor : 0.021
Pgp-substrate : 0.028
HIA : 0.03
F20% : 0.898
F30% : 0.934
DISTRIBUTION
PPB : 0.887224
VD : 0.919
BBB Penetration : 0.059
Fu : 0.0947639
METABOLISM
CYP 1A2 inhibitor : 0.981
CYP 1A2 substrate : 0.186
CYP 2C19 inhibitor : 0.449
CYP 2C19 substrate : 0.065
CYP 2C9 inhibitor : 0.244
CYP 2C9 substrate : 0.934
CYP 2D6 inhibitor : 0.775
CYP 2D6 substrate : 0.886
CYP 3A4 inhibitor : 0.836
CYP 3A4 substrate : 0.195
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MEDICINAL CHEMISTRY
QED : 0.62
SAscore : 1.824
Fsp : 0
MCE-18 : 10
NPscore : 0.643
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.034
H-HT : 0.056
DILI : 0.216
AMES Toxicity : 0.467
Rat Oral Acute Toxicity : 0.57
FDAMDD : 0.867
Skin Sensitization : 0.949
Carcinogencity : 0.716
Eye Corrosion : 0.843
Eye Irritation : 0.992
Respiratory Toxicity : 0.564
Bioconcentration Factor : 0.968
IGC50 : 4.361
LC50FM : 4.289
LC50DM : 4.949
NR-AR : 0.317
NR-AR-LBD: 0.069
NR-AhR : 0.938
NR-Aromatase : 0.086
NR-ER : 0.966
NR-ER-LBD : 0.985
NR-PPAR-gamma : 0.003
SR-ARE : 0.914
SR-ATAD5 : 0.846
SR-HSE : 0.83
SR-MMP : 0.966
SR-p53 : 0.837
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 16.596
t1/2 : 0.866
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