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[ CAS No. 210344-98-2 ] {[proInfo.proName]}

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Chemical Structure| 210344-98-2
Chemical Structure| 210344-98-2
Structure of 210344-98-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 210344-98-2 ]

CAS No. :210344-98-2 MDL No. :MFCD03490491
Formula : C30H43FN4O11 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 654.68 Pubchem ID :-
Synonyms :
Z-IE(OMe)TD(OMe)-FMK;Caspase-8 Inhibitor;Z-Ile-Glu(OMe)-Thr-Asp(OMe)-CH₂F.;MDK4982;Granzyme B Inhibitor III

Calculated chemistry of [ 210344-98-2 ]

Physicochemical Properties

Num. heavy atoms : 46
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.57
Num. rotatable bonds : 26
Num. H-bond acceptors : 12.0
Num. H-bond donors : 5.0
Molar Refractivity : 159.43
TPSA : 215.53 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) : -9.46 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.76
Log Po/w (XLOGP3) : 1.18
Log Po/w (WLOGP) : 0.49
Log Po/w (MLOGP) : -0.48
Log Po/w (SILICOS-IT) : 2.91
Consensus Log Po/w : 1.37

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 2.0
Egan : 1.0
Muegge : 4.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : -3.02
Solubility : 0.621 mg/ml ; 0.000949 mol/l
Class : Soluble
Log S (Ali) : -5.3
Solubility : 0.00327 mg/ml ; 0.00000499 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.45
Solubility : 0.00232 mg/ml ; 0.00000355 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 6.01

Safety of [ 210344-98-2 ]

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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