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[ CAS No. 523-87-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 523-87-5
Chemical Structure| 523-87-5
Structure of 523-87-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 523-87-5 ]

CAS No. :523-87-5 MDL No. :MFCD00054265
Formula : C24H28ClN5O3 Boiling Point : -
Linear Structure Formula :- InChI Key :NFLLKCVHYJRNRH-UHFFFAOYSA-N
M.W : 469.96 Pubchem ID :10660
Synonyms :
Chemical Name :8-Chloro-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione 2-(benzhydryloxy)-N,N-dimethylethanamine salt

Calculated chemistry of [ 523-87-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 33
Num. arom. heavy atoms : 21
Fraction Csp3 : 0.29
Num. rotatable bonds : 6
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 131.25
TPSA : 85.15 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.54
Log Po/w (XLOGP3) : 3.88
Log Po/w (WLOGP) : 2.64
Log Po/w (MLOGP) : 1.89
Log Po/w (SILICOS-IT) : 3.46
Consensus Log Po/w : 3.08

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.27
Solubility : 0.00251 mg/ml ; 0.00000533 mol/l
Class : Moderately soluble
Log S (Ali) : -5.37
Solubility : 0.00203 mg/ml ; 0.00000431 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.63
Solubility : 0.00111 mg/ml ; 0.00000236 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.86

Safety of [ 523-87-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P301+P312+P330 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:
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