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[ CAS No. 150399-23-8 ] {[proInfo.proName]}

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Chemical Structure| 150399-23-8
Chemical Structure| 150399-23-8
Structure of 150399-23-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 150399-23-8 ]

CAS No. :150399-23-8 MDL No. :
Formula : C20H19N5Na2O6 Boiling Point : -
Linear Structure Formula :- InChI Key :NYDXNILOWQXUOF-GXKRWWSZSA-L
M.W : 471.37 Pubchem ID :135413520
Synonyms :
LY231514 disodium
Chemical Name :Sodium (S)-2-(4-(2-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl)benzamido)pentanedioate

Calculated chemistry of [ 150399-23-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 33
Num. arom. heavy atoms : 15
Fraction Csp3 : 0.25
Num. rotatable bonds : 10
Num. H-bond acceptors : 7.0
Num. H-bond donors : 4.0
Molar Refractivity : 107.26
TPSA : 196.92 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -9.02 cm/s

Lipophilicity

Log Po/w (iLOGP) : -29.65
Log Po/w (XLOGP3) : 0.22
Log Po/w (WLOGP) : -1.99
Log Po/w (MLOGP) : 0.88
Log Po/w (SILICOS-IT) : 2.03
Consensus Log Po/w : -5.7

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.58
Solubility : 1.25 mg/ml ; 0.00265 mol/l
Class : Soluble
Log S (Ali) : -3.91
Solubility : 0.0574 mg/ml ; 0.000122 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.92
Solubility : 0.00571 mg/ml ; 0.0000121 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.38

Safety of [ 150399-23-8 ]

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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