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[ CAS No. 77191-36-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 77191-36-7
Chemical Structure| 77191-36-7
Structure of 77191-36-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 77191-36-7 ]

CAS No. :77191-36-7 MDL No. :MFCD00209882
Formula : C14H18N2O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :NGHTXZCKLWZPGK-UHFFFAOYSA-N
M.W : 246.30 Pubchem ID :71157
Synonyms :
DZL 221; DM-9384; Translon
Chemical Name :N-(2,6-Dimethylphenyl)-2-(2-oxopyrrolidin-1-yl)acetamide

Calculated chemistry of [ 77191-36-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.43
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 74.81
TPSA : 49.41 ?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) : -6.99 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.27
Log Po/w (XLOGP3) : 1.15
Log Po/w (WLOGP) : 1.29
Log Po/w (MLOGP) : 1.45
Log Po/w (SILICOS-IT) : 2.39
Consensus Log Po/w : 1.71

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.07
Solubility : 2.08 mg/ml ; 0.00843 mol/l
Class : Soluble
Log S (Ali) : -1.78
Solubility : 4.07 mg/ml ; 0.0165 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.92
Solubility : 0.0298 mg/ml ; 0.000121 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.74

Safety of [ 77191-36-7 ]

Signal Word:Warning Class:
Precautionary Statements:P305+P351+P338 UN#:
Hazard Statements:H302-H319 Packing Group:
GHS Pictogram:
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