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[ CAS No. 86-95-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 86-95-3
Chemical Structure| 86-95-3
Structure of 86-95-3 * Storage: {[proInfo.prStorage]}

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Product Details of [ 86-95-3 ]

CAS No. :86-95-3 MDL No. :MFCD00277932
Formula : C9H7NO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :HDHQZCHIXUUSMK-UHFFFAOYSA-N
M.W : 161.16 Pubchem ID :54680871
Synonyms :
Chemical Name :4-Hydroxyquinolin-2(1H)-one

Calculated chemistry of [ 86-95-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 46.59
TPSA : 53.09 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.79 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.13
Log Po/w (XLOGP3) : 0.7
Log Po/w (WLOGP) : 1.23
Log Po/w (MLOGP) : 1.04
Log Po/w (SILICOS-IT) : 2.1
Consensus Log Po/w : 1.24

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.9
Solubility : 2.04 mg/ml ; 0.0127 mol/l
Class : Very soluble
Log S (Ali) : -1.39
Solubility : 6.53 mg/ml ; 0.0405 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.02
Solubility : 0.153 mg/ml ; 0.000951 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.51

Safety of [ 86-95-3 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:
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Technical Information

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