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[ CAS No. 130658-28-5 ]

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Chemical Structure| 130658-28-5
Chemical Structure| 130658-28-5
Structure of 130658-28-5 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 130658-28-5 ]

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Product Details of [ 130658-28-5 ]

CAS No. :130658-28-5 MDL No. :
Formula : C17H23NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :TVKMXGXFDFYPHN-NVXWUHKLSA-N
M.W :273.37 g/mol Pubchem ID :1515512
Synonyms :

Calculated chemistry of [ 130658-28-5 ]

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.59
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 83.09
TPSA : 29.54 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.24
Log Po/w (XLOGP3) : 3.04
Log Po/w (WLOGP) : 2.32
Log Po/w (MLOGP) : 2.87
Log Po/w (SILICOS-IT) : 3.09
Consensus Log Po/w : 2.91

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.41
Solubility : 0.107 mg/ml ; 0.000391 mol/l
Class : Soluble
Log S (Ali) : -3.33
Solubility : 0.129 mg/ml ; 0.000472 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.19
Solubility : 0.0177 mg/ml ; 0.0000646 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.85

Safety of [ 130658-28-5 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:
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