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[ CAS No. 78348-24-0 ] {[proInfo.proName]}

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Chemical Structure| 78348-24-0
Chemical Structure| 78348-24-0
Structure of 78348-24-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 78348-24-0 ]

CAS No. :78348-24-0 MDL No. :MFCD00010635
Formula : C9H9NO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :QNRXNRGSOJZINA-UHFFFAOYSA-N
M.W : 163.17 Pubchem ID :86074
Synonyms :

Calculated chemistry of [ 78348-24-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 48.11
TPSA : 49.33 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.82
Log Po/w (XLOGP3) : 1.57
Log Po/w (WLOGP) : 0.54
Log Po/w (MLOGP) : -1.24
Log Po/w (SILICOS-IT) : 1.11
Consensus Log Po/w : 0.56

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.14
Solubility : 1.17 mg/ml ; 0.00717 mol/l
Class : Soluble
Log S (Ali) : -2.22
Solubility : 0.992 mg/ml ; 0.00608 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.13
Solubility : 1.2 mg/ml ; 0.00736 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.9

Safety of [ 78348-24-0 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:
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