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Details of : 1,3-Naphthalenediol
Canonical Smiles : C1=Cc=C2C(=C1)C=C(C=C2O)O
Inchi Key : Xoomnefvdutjpp-Uhfffaoysa-N
IUPAC : Naphthalene-1,3-Diol
Pubchem ID : 8601
Smiles : Oc1cc(O)c2ccccc2c1
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 : -2.357
logP: 2.406
logD7.4 : 2.549
ABSORPTION
Caco-2 Permeability : -4.582
MDCK Permeability : 0.0000165638
Pgp-inhibitor : 0.009
Pgp-substrate : 0.005
HIA : 0.051
F20% : 0.971
F30% : 0.984
DISTRIBUTION
PPB : 0.919132
VD : 0.766
BBB Penetration : 0.08
Fu : 0.061605
METABOLISM
CYP 1A2 inhibitor : 0.985
CYP 1A2 substrate : 0.428
CYP 2C19 inhibitor : 0.354
CYP 2C19 substrate : 0.079
CYP 2C9 inhibitor : 0.278
CYP 2C9 substrate : 0.904
CYP 2D6 inhibitor : 0.783
CYP 2D6 substrate : 0.855
CYP 3A4 inhibitor : 0.397
CYP 3A4 substrate : 0.153
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MEDICINAL CHEMISTRY
QED : 0.62
SAscore : 1.79
Fsp : 0
MCE-18 : 10
NPscore : 0.912
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 : 0.027
H-HT : 0.038
DILI : 0.257
AMES Toxicity : 0.714
Rat Oral Acute Toxicity : 0.646
FDAMDD : 0.789
Skin Sensitization : 0.948
Carcinogencity : 0.611
Eye Corrosion : 0.587
Eye Irritation : 0.991
Respiratory Toxicity : 0.827
Bioconcentration Factor : 0.966
IGC50 : 4.042
LC50FM : 4.278
LC50DM : 4.936
NR-AR : 0.086
NR-AR-LBD: 0.034
NR-AhR : 0.962
NR-Aromatase : 0.129
NR-ER : 0.893
NR-ER-LBD : 0.962
NR-PPAR-gamma : 0.015
SR-ARE : 0.902
SR-ATAD5 : 0.23
SR-HSE : 0.866
SR-MMP : 0.956
SR-p53 : 0.599
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 15.364
t1/2 : 0.886
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