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[ CAS No. 59277-89-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 59277-89-3
Chemical Structure| 59277-89-3
Structure of 59277-89-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 59277-89-3 ]

CAS No. :59277-89-3 MDL No. :MFCD00057880
Formula : C8H11N5O3 Boiling Point : -
Linear Structure Formula :- InChI Key :MKUXAQIIEYXACX-UHFFFAOYSA-N
M.W : 225.20 Pubchem ID :135398513
Synonyms :
Aciclovir;Acycloguanosine;NSC 645011;ACV;BW 248U

Calculated chemistry of [ 59277-89-3 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.38
Num. rotatable bonds : 4
Num. H-bond acceptors : 5.0
Num. H-bond donors : 3.0
Molar Refractivity : 55.68
TPSA : 119.05 Ų

Pharmacokinetics

GI absorption : High
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) : -8.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.24
Log Po/w (XLOGP3) : -1.56
Log Po/w (WLOGP) : -1.48
Log Po/w (MLOGP) : -1.83
Log Po/w (SILICOS-IT) : -0.57
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) : -0.41
Solubility : 88.5 mg/ml ; 0.393 mol/l
Class : Very soluble
Log S (Ali) : -0.43
Solubility : 83.2 mg/ml ; 0.369 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.28
Solubility : 11.9 mg/ml ; 0.0528 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.47

Safety of [ 59277-89-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 59277-89-3 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 59277-89-3 ]
  • Downstream synthetic route of [ 59277-89-3 ]

[ 59277-89-3 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 59277-89-3 ]
  • [ 124832-27-5 ]
Reference: [1] Journal of Pharmaceutical Sciences, 2001, vol. 90, # 10, p. 1505 - 1515
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