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[ CAS No. 147859-80-1 ] {[proInfo.proName]}

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Chemical Structure| 147859-80-1
Chemical Structure| 147859-80-1
Structure of 147859-80-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 147859-80-1 ]

CAS No. :147859-80-1 MDL No. :MFCD03452890
Formula : C19H31N3O6 Boiling Point : -
Linear Structure Formula :- InChI Key :XGWSRLSPWIEMLQ-YTFOTSKYSA-N
M.W : 397.47 Pubchem ID :6610318
Synonyms :
CA-074Me;Cathepsin B Inhibitor IV
Chemical Name :Methyl ((2S,3S)-3-(propylcarbamoyl)oxirane-2-carbonyl)-L-isoleucyl-L-prolinate

Calculated chemistry of [ 147859-80-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 28
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.79
Num. rotatable bonds : 13
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 104.6
TPSA : 117.34 ?2

Pharmacokinetics

GI absorption : High
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) : -7.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.3
Log Po/w (XLOGP3) : 1.2
Log Po/w (WLOGP) : -0.41
Log Po/w (MLOGP) : -0.3
Log Po/w (SILICOS-IT) : 1.5
Consensus Log Po/w : 1.06

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.2
Solubility : 2.49 mg/ml ; 0.00628 mol/l
Class : Soluble
Log S (Ali) : -3.26
Solubility : 0.218 mg/ml ; 0.000549 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.35
Solubility : 1.78 mg/ml ; 0.00448 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.42

Safety of [ 147859-80-1 ]

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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