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[ CAS No. 725256-57-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 725256-57-5
Chemical Structure| 725256-57-5
Chemical Structure| 725256-57-5
Structure of 725256-57-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 725256-57-5 ]

CAS No. :725256-57-5 MDL No. :MFCD06798281
Formula : C12H11NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :VKPWAEVWZUALPZ-UHFFFAOYSA-N
M.W :201.22 Pubchem ID :42553041
Synonyms :

Calculated chemistry of [ 725256-57-5 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.08
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 57.24
TPSA : 42.35 Ų

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) : -5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.08
Log Po/w (XLOGP3) : 2.3
Log Po/w (WLOGP) : 2.21
Log Po/w (MLOGP) : 1.55
Log Po/w (SILICOS-IT) : 2.37
Consensus Log Po/w : 2.1

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.93
Solubility : 0.236 mg/ml ; 0.00117 mol/l
Class : Soluble
Log S (Ali) : -2.83
Solubility : 0.3 mg/ml ; 0.00149 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.12
Solubility : 0.0154 mg/ml ; 0.0000764 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.11

Safety of [ 725256-57-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:
Same Skeleton Products
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