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[ CAS No. 1867-73-8 ] {[proInfo.proName]}

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Chemical Structure| 1867-73-8
Chemical Structure| 1867-73-8
Structure of 1867-73-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1867-73-8 ]

CAS No. :1867-73-8 MDL No. :MFCD00005739
Formula : C11H15N5O4 Boiling Point : -
Linear Structure Formula :CH3NHCNCHNCCNCHN(CHOCH(CH2OH)CH(OH)CH(OH)) InChI Key :-
M.W : 281.27 Pubchem ID :-
Synonyms :
NSC 2949; 6-Methyladenosine; N-Methyladenosine; M6A
Chemical Name :(2R,3S,4R,5R)-2-(Hydroxymethyl)-5-(6-(methylamino)-9H-purin-9-yl)tetrahydrofuran-3,4-diol

Calculated chemistry of [ 1867-73-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.55
Num. rotatable bonds : 3
Num. H-bond acceptors : 7.0
Num. H-bond donors : 4.0
Molar Refractivity : 67.58
TPSA : 125.55 ?2

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) : -8.29 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.23
Log Po/w (XLOGP3) : -0.38
Log Po/w (WLOGP) : -2.04
Log Po/w (MLOGP) : -2.02
Log Po/w (SILICOS-IT) : -1.97
Consensus Log Po/w : -1.04

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.48
Solubility : 9.33 mg/ml ; 0.0332 mol/l
Class : Very soluble
Log S (Ali) : -1.79
Solubility : 4.53 mg/ml ; 0.0161 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.39
Solubility : 116.0 mg/ml ; 0.412 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 4.0

Safety of [ 1867-73-8 ]

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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