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[ CAS No. 214614-97-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 214614-97-8
Chemical Structure| 214614-97-8
Chemical Structure| 214614-97-8
Structure of 214614-97-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 214614-97-8 ]

CAS No. :214614-97-8 MDL No. :MFCD08059279
Formula : C13H16BrNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :GZRAIVDYVLYXJQ-UHFFFAOYSA-N
M.W :298.18 Pubchem ID :22038386
Synonyms :

Calculated chemistry of [ 214614-97-8 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.46
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 75.08
TPSA : 29.54 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.71 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.31
Log Po/w (XLOGP3) : 3.39
Log Po/w (WLOGP) : 3.37
Log Po/w (MLOGP) : 3.19
Log Po/w (SILICOS-IT) : 2.85
Consensus Log Po/w : 3.22

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.89
Solubility : 0.0386 mg/ml ; 0.00013 mol/l
Class : Soluble
Log S (Ali) : -3.69
Solubility : 0.061 mg/ml ; 0.000204 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.03
Solubility : 0.0281 mg/ml ; 0.0000942 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.51

Safety of [ 214614-97-8 ]

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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