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[ CAS No. 2547-66-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2547-66-2
Chemical Structure| 2547-66-2
Structure of 2547-66-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 2547-66-2 ]

CAS No. :2547-66-2 MDL No. :MFCD00014599
Formula : C24H27N3 Boiling Point : No data available
Linear Structure Formula :(C3H6N3)(CH2C6H5)3 InChI Key :VWVZIRPJPFJGFE-UHFFFAOYSA-N
M.W : 357.49 Pubchem ID :75685
Synonyms :

Calculated chemistry of [ 2547-66-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 27
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.25
Num. rotatable bonds : 6
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 122.74
TPSA : 9.72 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.48
Log Po/w (XLOGP3) : 4.89
Log Po/w (WLOGP) : 2.78
Log Po/w (MLOGP) : 4.03
Log Po/w (SILICOS-IT) : 3.71
Consensus Log Po/w : 3.78

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.23
Solubility : 0.00208 mg/ml ; 0.00000583 mol/l
Class : Moderately soluble
Log S (Ali) : -4.83
Solubility : 0.00529 mg/ml ; 0.0000148 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.44
Solubility : 0.000013 mg/ml ; 0.0000000363 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.7

Safety of [ 2547-66-2 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:
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