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[ CAS No. 19499-61-7 ] {[proInfo.proName]}

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Chemical Structure| 19499-61-7
Chemical Structure| 19499-61-7
Structure of 19499-61-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 19499-61-7 ]

CAS No. :19499-61-7 MDL No. :MFCD04115408
Formula : C8H10N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :NTPAPKLGADEFAM-UHFFFAOYSA-N
M.W : 166.18 Pubchem ID :409439
Synonyms :

Calculated chemistry of [ 19499-61-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 47.84
TPSA : 57.85 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.59
Log Po/w (XLOGP3) : 1.46
Log Po/w (WLOGP) : 1.16
Log Po/w (MLOGP) : 0.68
Log Po/w (SILICOS-IT) : -0.34
Consensus Log Po/w : 0.91

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.96
Solubility : 1.81 mg/ml ; 0.0109 mol/l
Class : Very soluble
Log S (Ali) : -2.28
Solubility : 0.87 mg/ml ; 0.00523 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.61
Solubility : 0.404 mg/ml ; 0.00243 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.58

Safety of [ 19499-61-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P301+P312-P302+P352-P304+P340-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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