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[ CAS No. 1558079-49-4 ] {[proInfo.proName]}

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Chemical Structure| 1558079-49-4
Chemical Structure| 1558079-49-4
Structure of 1558079-49-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1558079-49-4 ]

CAS No. :1558079-49-4 MDL No. :N/A
Formula : C54H48ClN2O4 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 824.42 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 1558079-49-4 ]

Physicochemical Properties

Num. heavy atoms : 61
Num. arom. heavy atoms : 32
Fraction Csp3 : 0.2
Num. rotatable bonds : 9
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 257.77
TPSA : 80.85 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) : -2.76 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.71
Log Po/w (XLOGP3) : 12.07
Log Po/w (WLOGP) : 11.94
Log Po/w (MLOGP) : 7.82
Log Po/w (SILICOS-IT) : 11.48
Consensus Log Po/w : 9.2

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 3.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -12.35
Solubility : 0.0000000004 mg/ml ; 0.0 mol/l
Class : Insoluble
Log S (Ali) : -13.77
Solubility : 0.0 mg/ml ; 0.0 mol/l
Class : Insoluble
Log S (SILICOS-IT) : -16.62
Solubility : 0.0 mg/ml ; 2.39e-17 mol/l
Class : Insoluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 6.33

Safety of [ 1558079-49-4 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313 UN#:
Hazard Statements:H315-H319 Packing Group:
GHS Pictogram:
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