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[ CAS No. 24787-89-1 ] {[proInfo.proName]}

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Chemical Structure| 24787-89-1
Chemical Structure| 24787-89-1
Structure of 24787-89-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 24787-89-1 ]

CAS No. :24787-89-1 MDL No. :MFCD00020395
Formula : C16H22N2O5 Boiling Point : -
Linear Structure Formula :- InChI Key :KDQLNJPBTLIYNW-AAEUAGOBSA-N
M.W : 322.36 Pubchem ID :7020631
Synonyms :
Carbobenzoxy-L-valyl-L-alanine

Calculated chemistry of [ 24787-89-1 ]

Physicochemical Properties

Num. heavy atoms : 23
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.44
Num. rotatable bonds : 10
Num. H-bond acceptors : 5.0
Num. H-bond donors : 3.0
Molar Refractivity : 83.92
TPSA : 104.73 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.41 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.55
Log Po/w (XLOGP3) : 1.2
Log Po/w (WLOGP) : 1.37
Log Po/w (MLOGP) : 1.18
Log Po/w (SILICOS-IT) : 1.25
Consensus Log Po/w : 1.51

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.13
Solubility : 2.4 mg/ml ; 0.00745 mol/l
Class : Soluble
Log S (Ali) : -3.0
Solubility : 0.326 mg/ml ; 0.00101 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.2
Solubility : 0.202 mg/ml ; 0.000628 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.33

Safety of [ 24787-89-1 ]

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