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[ CAS No. 13958-86-6 ] {[proInfo.proName]}

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Chemical Structure| 13958-86-6
Chemical Structure| 13958-86-6
Structure of 13958-86-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 13958-86-6 ]

CAS No. :13958-86-6 MDL No. :MFCD10697691
Formula : C6H9N3 Boiling Point : -
Linear Structure Formula :- InChI Key :OYGKFYFRSKLQJM-UHFFFAOYSA-N
M.W : 123.16 Pubchem ID :10285788
Synonyms :

Calculated chemistry of [ 13958-86-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 38.01
TPSA : 64.93 ?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) : -7.16 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.73
Log Po/w (XLOGP3) : -0.15
Log Po/w (WLOGP) : 0.57
Log Po/w (MLOGP) : -0.48
Log Po/w (SILICOS-IT) : 0.39
Consensus Log Po/w : 0.21

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.0
Solubility : 12.2 mg/ml ; 0.0994 mol/l
Class : Very soluble
Log S (Ali) : -0.76
Solubility : 21.4 mg/ml ; 0.174 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.65
Solubility : 2.76 mg/ml ; 0.0224 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.33

Safety of [ 13958-86-6 ]

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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