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[ CAS No. 946598-34-1 ] {[proInfo.proName]}

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Chemical Structure| 946598-34-1
Chemical Structure| 946598-34-1
Structure of 946598-34-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 946598-34-1 ]

CAS No. :946598-34-1 MDL No. :MFCD20491405
Formula : C15H27NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :GKBUJPUBSPCDGF-UHFFFAOYSA-N
M.W : 285.38 Pubchem ID :66626875
Synonyms :
Chemical Name :Ethyl 2-(trans-4-((tert-butoxycarbonyl)amino)cyclohexyl)acetate

Calculated chemistry of [ 946598-34-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.87
Num. rotatable bonds : 8
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 77.9
TPSA : 64.63 ?2

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) : -6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.58
Log Po/w (XLOGP3) : 2.65
Log Po/w (WLOGP) : 3.02
Log Po/w (MLOGP) : 2.1
Log Po/w (SILICOS-IT) : 2.17
Consensus Log Po/w : 2.7

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.75
Solubility : 0.506 mg/ml ; 0.00177 mol/l
Class : Soluble
Log S (Ali) : -3.66
Solubility : 0.0627 mg/ml ; 0.00022 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.92
Solubility : 0.344 mg/ml ; 0.00121 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.43

Safety of [ 946598-34-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P270-P301+P312-P330 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:
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Technical Information

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