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[ CAS No. 89943-04-4 ] {[proInfo.proName]}

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Chemical Structure| 89943-04-4
Chemical Structure| 89943-04-4
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Product Details of [ 89943-04-4 ]

CAS No. :89943-04-4 MDL No. :MFCD02069070
Formula : C7H10N2O Boiling Point : -
Linear Structure Formula :- InChI Key :UYLOQLKUWBXBBN-UHFFFAOYSA-N
M.W : 138.17 Pubchem ID :420844
Synonyms :

Calculated chemistry of [ 89943-04-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.29
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 39.51
TPSA : 45.15 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.36
Log Po/w (XLOGP3) : 0.39
Log Po/w (WLOGP) : 0.29
Log Po/w (MLOGP) : 0.01
Log Po/w (SILICOS-IT) : 0.72
Consensus Log Po/w : 0.55

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.19
Solubility : 8.96 mg/ml ; 0.0648 mol/l
Class : Very soluble
Log S (Ali) : -0.9
Solubility : 17.2 mg/ml ; 0.125 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.28
Solubility : 0.722 mg/ml ; 0.00522 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.54

Safety of [ 89943-04-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:
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