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[ CAS No. 77862-95-4 ] {[proInfo.proName]}

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Chemical Structure| 77862-95-4
Chemical Structure| 77862-95-4
Structure of 77862-95-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 77862-95-4 ]

CAS No. :77862-95-4 MDL No. :MFCD13176754
Formula : C8H7N3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :UBEWQOSTWIOOIX-UHFFFAOYSA-N
M.W : 177.16 Pubchem ID :71433321
Synonyms :

Calculated chemistry of [ 77862-95-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 45.17
TPSA : 67.87 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.96
Log Po/w (XLOGP3) : 0.6
Log Po/w (WLOGP) : 0.74
Log Po/w (MLOGP) : 0.16
Log Po/w (SILICOS-IT) : 1.34
Consensus Log Po/w : 0.76

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.7
Solubility : 3.56 mg/ml ; 0.0201 mol/l
Class : Very soluble
Log S (Ali) : -1.6
Solubility : 4.46 mg/ml ; 0.0252 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.61
Solubility : 0.433 mg/ml ; 0.00244 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.62

Safety of [ 77862-95-4 ]

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