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[ CAS No. 129451-75-8 ] {[proInfo.proName]}

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Chemical Structure| 129451-75-8
Chemical Structure| 129451-75-8
Structure of 129451-75-8 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 129451-75-8 ]

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Product Details of [ 129451-75-8 ]

CAS No. :129451-75-8 MDL No. :MFCD00274109
Formula : C53H66N7O8PSi Boiling Point : -
Linear Structure Formula :- InChI Key :HRYAQLIYKSXPET-RFMFGJHUSA-N
M.W : 988.19 Pubchem ID :14376009
Synonyms :

Calculated chemistry of [ 129451-75-8 ]

Physicochemical Properties

Num. heavy atoms : 70
Num. arom. heavy atoms : 33
Fraction Csp3 : 0.42
Num. rotatable bonds : 23
Num. H-bond acceptors : 13.0
Num. H-bond donors : 1.0
Molar Refractivity : 275.07
TPSA : 177.93 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 : Yes
Log Kp (skin permeation) : -5.55 cm/s

Lipophilicity

Log Po/w (iLOGP) : 7.43
Log Po/w (XLOGP3) : 9.54
Log Po/w (WLOGP) : 10.43
Log Po/w (MLOGP) : 1.89
Log Po/w (SILICOS-IT) : 6.39
Consensus Log Po/w : 7.14

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 2.0
Egan : 2.0
Muegge : 5.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : -10.81
Solubility : 0.0000000154 mg/ml ; 0.0 mol/l
Class : Insoluble
Log S (Ali) : -13.19
Solubility : 0.0000000001 mg/ml ; 0.0 mol/l
Class : Insoluble
Log S (SILICOS-IT) : -14.16
Solubility : 0.0 mg/ml ; 0.0 mol/l
Class : Insoluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 8.7

Safety of [ 129451-75-8 ]

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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