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[ CAS No. 25680-58-4 ] {[proInfo.proName]}

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Chemical Structure| 25680-58-4
Chemical Structure| 25680-58-4
Structure of 25680-58-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 25680-58-4 ]

CAS No. :25680-58-4 MDL No. :MFCD00006129
Formula : C7H10N2O Boiling Point : -
Linear Structure Formula :- InChI Key :DPCILIMHENXHQX-UHFFFAOYSA-N
M.W : 138.17 Pubchem ID :33135
Synonyms :

Calculated chemistry of [ 25680-58-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.43
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 38.3
TPSA : 35.01 ?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) : -5.86 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.92
Log Po/w (XLOGP3) : 1.8
Log Po/w (WLOGP) : 1.05
Log Po/w (MLOGP) : 0.01
Log Po/w (SILICOS-IT) : 1.61
Consensus Log Po/w : 1.28

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.14
Solubility : 0.995 mg/ml ; 0.0072 mol/l
Class : Soluble
Log S (Ali) : -2.15
Solubility : 0.969 mg/ml ; 0.00701 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.54
Solubility : 0.396 mg/ml ; 0.00286 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.27

Safety of [ 25680-58-4 ]

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