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[ CAS No. 18422-05-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 18422-05-4
Chemical Structure| 18422-05-4
Structure of 18422-05-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 18422-05-4 ]

CAS No. :18422-05-4 MDL No. :MFCD00005750
Formula : C10H16N5O8P Boiling Point : -
Linear Structure Formula :- InChI Key :ZOEFQKVADUBYKV-MCDZGGTQSA-N
M.W : 365.24 Pubchem ID :6419976
Synonyms :
5'-AMP monohydrate;5'-Adenylic acid;5'-AMP

Calculated chemistry of [ 18422-05-4 ]

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.5
Num. rotatable bonds : 4
Num. H-bond acceptors : 11.0
Num. H-bond donors : 6.0
Molar Refractivity : 76.63
TPSA : 205.11 Ų

Pharmacokinetics

GI absorption : Low
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) : -11.36 cm/s

Lipophilicity

Log Po/w (iLOGP) : -0.62
Log Po/w (XLOGP3) : -3.99
Log Po/w (WLOGP) : -2.24
Log Po/w (MLOGP) : -4.22
Log Po/w (SILICOS-IT) : -3.53
Consensus Log Po/w : -2.92

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 4.0
Bioavailability Score : 0.11

Water Solubility

Log S (ESOL) : 0.4
Solubility : 908.0 mg/ml ; 2.49 mol/l
Class : Highly soluble
Log S (Ali) : 0.28
Solubility : 699.0 mg/ml ; 1.91 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 1.26
Solubility : 6710.0 mg/ml ; 18.4 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 4.45

Safety of [ 18422-05-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P301+P312-P302+P352-P304+P340-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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