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[ CAS No. 1338466-77-5 ] {[proInfo.proName]}

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Chemical Structure| 1338466-77-5
Chemical Structure| 1338466-77-5
Structure of 1338466-77-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1338466-77-5 ]

CAS No. :1338466-77-5 MDL No. :MFCD25563264
Formula : C28H41N7O4 Boiling Point : -
Linear Structure Formula :- InChI Key :WXRGFPHDRFQODR-ICLZECGLSA-N
M.W : 539.67 Pubchem ID :56962336
Synonyms :
Chemical Name :1-(3-((((2R,3S,4R,5R)-5-(4-Amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)(isopropyl)amino)propyl)-3-(4-(tert-butyl)phenyl)urea

Calculated chemistry of [ 1338466-77-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 39
Num. arom. heavy atoms : 15
Fraction Csp3 : 0.54
Num. rotatable bonds : 12
Num. H-bond acceptors : 7.0
Num. H-bond donors : 5.0
Molar Refractivity : 151.75
TPSA : 150.79 ?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 : Yes
Log Kp (skin permeation) : -7.75 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.03
Log Po/w (XLOGP3) : 2.6
Log Po/w (WLOGP) : 2.35
Log Po/w (MLOGP) : 1.56
Log Po/w (SILICOS-IT) : 0.89
Consensus Log Po/w : 2.28

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 2.0
Egan : 1.0
Muegge : 1.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : -4.32
Solubility : 0.026 mg/ml ; 0.0000482 mol/l
Class : Moderately soluble
Log S (Ali) : -5.42
Solubility : 0.00207 mg/ml ; 0.00000384 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.46
Solubility : 0.00185 mg/ml ; 0.00000343 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 5.41

Safety of [ 1338466-77-5 ]

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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