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[ CAS No. 188861-58-7 ] {[proInfo.proName]}

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Chemical Structure| 188861-58-7
Chemical Structure| 188861-58-7
Structure of 188861-58-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 188861-58-7 ]

CAS No. :188861-58-7 MDL No. :MFCD18416669
Formula : C12H11NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :XZSXCFWWZHTJMU-UHFFFAOYSA-N
M.W : 201.22 Pubchem ID :22128252
Synonyms :

Calculated chemistry of [ 188861-58-7 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.17
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 57.83
TPSA : 39.19 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.27
Log Po/w (XLOGP3) : 2.47
Log Po/w (WLOGP) : 2.41
Log Po/w (MLOGP) : 1.65
Log Po/w (SILICOS-IT) : 2.65
Consensus Log Po/w : 2.29

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.94
Solubility : 0.232 mg/ml ; 0.00115 mol/l
Class : Soluble
Log S (Ali) : -2.94
Solubility : 0.232 mg/ml ; 0.00116 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.19
Solubility : 0.0131 mg/ml ; 0.000065 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.38

Safety of [ 188861-58-7 ]

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