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[ CAS No. 106850-34-4 ] {[proInfo.proName]}

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Chemical Structure| 106850-34-4
Chemical Structure| 106850-34-4
Structure of 106850-34-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 106850-34-4 ]

CAS No. :106850-34-4 MDL No. :MFCD06659603
Formula : C8H5N3 Boiling Point : -
Linear Structure Formula :- InChI Key :LRJOKNYELSECDZ-UHFFFAOYSA-N
M.W : 143.15 Pubchem ID :2764471
Synonyms :

Calculated chemistry of [ 106850-34-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 39.91
TPSA : 41.09 ?2

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) : -6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.55
Log Po/w (XLOGP3) : 1.48
Log Po/w (WLOGP) : 1.21
Log Po/w (MLOGP) : 0.09
Log Po/w (SILICOS-IT) : 0.91
Consensus Log Po/w : 1.05

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.27
Solubility : 0.777 mg/ml ; 0.00543 mol/l
Class : Soluble
Log S (Ali) : -1.95
Solubility : 1.61 mg/ml ; 0.0112 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.15
Solubility : 1.02 mg/ml ; 0.00713 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.61

Safety of [ 106850-34-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H317-H319-H335 Packing Group:N/A
GHS Pictogram:
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