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[ CAS No. 784105-33-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 784105-33-5
Chemical Structure| 784105-33-5
Structure of 784105-33-5 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 784105-33-5 ]

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Product Details of [ 784105-33-5 ]

CAS No. :784105-33-5 MDL No. :MFCD21607085
Formula : C9H19NO5 Boiling Point : -
Linear Structure Formula :- InChI Key :XUQZKSCQPMNDEY-UHFFFAOYSA-N
M.W : 221.25 Pubchem ID :11608245
Synonyms :

Calculated chemistry of [ 784105-33-5 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.89
Num. rotatable bonds : 11
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 53.11
TPSA : 91.01 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) : -10.45 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.82
Log Po/w (XLOGP3) : -3.94
Log Po/w (WLOGP) : -0.53
Log Po/w (MLOGP) : -1.1
Log Po/w (SILICOS-IT) : 0.28
Consensus Log Po/w : -0.69

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 2.0
Solubility : 21900.0 mg/ml ; 99.2 mol/l
Class : Highly soluble
Log S (Ali) : 2.63
Solubility : 93500.0 mg/ml ; 423.0 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -1.36
Solubility : 9.61 mg/ml ; 0.0435 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.61

Safety of [ 784105-33-5 ]

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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