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[ CAS No. 191739-40-9 ] {[proInfo.proName]}

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Chemical Structure| 191739-40-9
Chemical Structure| 191739-40-9
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Product Details of [ 191739-40-9 ]

CAS No. :191739-40-9 MDL No. :MFCD03001722
Formula : C13H18N2O3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :WYLJXEXNZWQHBJ-UHFFFAOYSA-N
M.W : 250.29 Pubchem ID :2757383
Synonyms :

Calculated chemistry of [ 191739-40-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.46
Num. rotatable bonds : 5
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 74.5
TPSA : 61.8 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.38
Log Po/w (XLOGP3) : 0.35
Log Po/w (WLOGP) : -0.32
Log Po/w (MLOGP) : 0.58
Log Po/w (SILICOS-IT) : 0.8
Consensus Log Po/w : 0.76

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.53
Solubility : 7.4 mg/ml ; 0.0296 mol/l
Class : Very soluble
Log S (Ali) : -1.21
Solubility : 15.4 mg/ml ; 0.0613 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.59
Solubility : 0.639 mg/ml ; 0.00255 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.86

Safety of [ 191739-40-9 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:
GHS Pictogram:
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