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[ CAS No. 1550998-45-2 ] {[proInfo.proName]}

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Chemical Structure| 1550998-45-2
Chemical Structure| 1550998-45-2
Structure of 1550998-45-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1550998-45-2 ]

CAS No. :1550998-45-2 MDL No. :MFCD28625315
Formula : C8H7N3O Boiling Point : -
Linear Structure Formula :- InChI Key :CSLRQDDQDXYDPS-UHFFFAOYSA-N
M.W : 161.16 Pubchem ID :83872986
Synonyms :

Calculated chemistry of [ 1550998-45-2 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 43.18
TPSA : 47.26 Ų

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) : -7.51 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.45
Log Po/w (XLOGP3) : -0.32
Log Po/w (WLOGP) : 0.93
Log Po/w (MLOGP) : -0.09
Log Po/w (SILICOS-IT) : 0.73
Consensus Log Po/w : 0.54

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.13
Solubility : 12.0 mg/ml ; 0.0747 mol/l
Class : Very soluble
Log S (Ali) : -0.21
Solubility : 99.0 mg/ml ; 0.614 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.04
Solubility : 1.48 mg/ml ; 0.00916 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.72

Safety of [ 1550998-45-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501 UN#:N/A
Hazard Statements:H302-H312-H332 Packing Group:N/A
GHS Pictogram:
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