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[ CAS No. 1159812-50-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1159812-50-6
Chemical Structure| 1159812-50-6
Chemical Structure| 1159812-50-6
Structure of 1159812-50-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1159812-50-6 ]

CAS No. :1159812-50-6 MDL No. :MFCD12400880
Formula : C9H9N3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :VKPSRLINAGVRIW-UHFFFAOYSA-N
M.W : 191.19 Pubchem ID :76849983
Synonyms :

Calculated chemistry of [ 1159812-50-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.22
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.23
TPSA : 56.49 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) : -6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.16
Log Po/w (XLOGP3) : 1.0
Log Po/w (WLOGP) : 0.82
Log Po/w (MLOGP) : 1.29
Log Po/w (SILICOS-IT) : 0.7
Consensus Log Po/w : 1.19

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.0
Solubility : 1.92 mg/ml ; 0.01 mol/l
Class : Very soluble
Log S (Ali) : -1.78
Solubility : 3.21 mg/ml ; 0.0168 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.18
Solubility : 1.26 mg/ml ; 0.00661 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.9

Safety of [ 1159812-50-6 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P330-P362-P403+P233-P501 UN#:
Hazard Statements:H302-H312-H332 Packing Group:
GHS Pictogram:
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Related Parent Nucleus of
[ 1159812-50-6 ]

Pyridines

Chemical Structure| 919990-85-5

[ 919990-85-5 ]

2-(Pyridin-4-yl)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylic acid

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