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[ CAS No. 161401-82-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 161401-82-7
Chemical Structure| 161401-82-7
Structure of 161401-82-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 161401-82-7 ]

CAS No. :161401-82-7 MDL No. :MFCD00016489
Formula : C21H28FN3O7 Boiling Point : -
Linear Structure Formula :- InChI Key :SUUHZYLYARUNIA-YEWWUXTCSA-N
M.W : 453.46 Pubchem ID :5497171
Synonyms :
Z-Val-Ala-Asp-(OH)-Fluoromethyl Ketone;Caspase Inhibitor VI;Z-VAD(OH)-FMK

Calculated chemistry of [ 161401-82-7 ]

Physicochemical Properties

Num. heavy atoms : 32
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.48
Num. rotatable bonds : 16
Num. H-bond acceptors : 8.0
Num. H-bond donors : 4.0
Molar Refractivity : 111.21
TPSA : 150.9 Ų

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) : -7.96 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.2
Log Po/w (XLOGP3) : 1.56
Log Po/w (WLOGP) : 1.21
Log Po/w (MLOGP) : 0.37
Log Po/w (SILICOS-IT) : 1.88
Consensus Log Po/w : 1.44

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 2.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.11

Water Solubility

Log S (ESOL) : -2.72
Solubility : 0.87 mg/ml ; 0.00192 mol/l
Class : Soluble
Log S (Ali) : -4.34
Solubility : 0.0208 mg/ml ; 0.0000458 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.18
Solubility : 0.0298 mg/ml ; 0.0000656 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.31

Safety of [ 161401-82-7 ]

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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