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[ CAS No. 326914-06-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 326914-06-1
Chemical Structure| 326914-06-1
Structure of 326914-06-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 326914-06-1 ]

CAS No. :326914-06-1 MDL No. :MFCD00489974
Formula : C17H21N7O4 Boiling Point : -
Linear Structure Formula :- InChI Key :MSSXBKQZZINCRI-UHFFFAOYSA-N
M.W : 387.39 Pubchem ID :2834965
Synonyms :

Calculated chemistry of [ 326914-06-1 ]

Physicochemical Properties

Num. heavy atoms : 28
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.47
Num. rotatable bonds : 5
Num. H-bond acceptors : 7.0
Num. H-bond donors : 1.0
Molar Refractivity : 109.65
TPSA : 121.46 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.36 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.98
Log Po/w (XLOGP3) : 1.84
Log Po/w (WLOGP) : 0.43
Log Po/w (MLOGP) : 0.89
Log Po/w (SILICOS-IT) : -1.32
Consensus Log Po/w : 0.96

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.39
Solubility : 0.158 mg/ml ; 0.000409 mol/l
Class : Soluble
Log S (Ali) : -4.01
Solubility : 0.0378 mg/ml ; 0.0000974 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.53
Solubility : 0.114 mg/ml ; 0.000293 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.07

Safety of [ 326914-06-1 ]

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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