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[ CAS No. 54398-65-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 54398-65-1
Chemical Structure| 54398-65-1
Chemical Structure| 54398-65-1
Structure of 54398-65-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 54398-65-1 ]

CAS No. :54398-65-1 MDL No. :MFCD00044830
Formula : C11H15NO Boiling Point : -
Linear Structure Formula :- InChI Key :IVVASFZJFLBRPG-UHFFFAOYSA-N
M.W : 177.24 Pubchem ID :2723779
Synonyms :

Calculated chemistry of [ 54398-65-1 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.45
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.91
TPSA : 35.25 Ų

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) : -6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.29
Log Po/w (XLOGP3) : 1.53
Log Po/w (WLOGP) : 1.72
Log Po/w (MLOGP) : 1.73
Log Po/w (SILICOS-IT) : 2.19
Consensus Log Po/w : 1.89

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.05
Solubility : 1.59 mg/ml ; 0.00899 mol/l
Class : Soluble
Log S (Ali) : -1.88
Solubility : 2.34 mg/ml ; 0.0132 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.81
Solubility : 0.274 mg/ml ; 0.00155 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.63

Safety of [ 54398-65-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:
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