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[ CAS No. 438049-35-5 ] {[proInfo.proName]}

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Chemical Structure| 438049-35-5
Chemical Structure| 438049-35-5
Structure of 438049-35-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 438049-35-5 ]

CAS No. :438049-35-5 MDL No. :MFCD07367735
Formula : C11H22N2O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :-
M.W : 214.30 Pubchem ID :-
Synonyms :
Chemical Name :N-Boc-3-Ethylpiperazine

Calculated chemistry of [ 438049-35-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.91
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 68.12
TPSA : 41.57 ?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) : -6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.92
Log Po/w (XLOGP3) : 1.42
Log Po/w (WLOGP) : 0.84
Log Po/w (MLOGP) : 1.15
Log Po/w (SILICOS-IT) : 0.97
Consensus Log Po/w : 1.46

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.8
Solubility : 3.4 mg/ml ; 0.0159 mol/l
Class : Very soluble
Log S (Ali) : -1.9
Solubility : 2.71 mg/ml ; 0.0127 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.84
Solubility : 3.06 mg/ml ; 0.0143 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.78

Safety of [ 438049-35-5 ]

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