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[ CAS No. 1555492-59-5 ] {[proInfo.proName]}

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Chemical Structure| 1555492-59-5
Chemical Structure| 1555492-59-5
Structure of 1555492-59-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1555492-59-5 ]

CAS No. :1555492-59-5 MDL No. :MFCD24498278
Formula : C6H11NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :URCBHRLIPUAWTF-UHFFFAOYSA-N
M.W : 145.16 Pubchem ID :360046
Synonyms :

Calculated chemistry of [ 1555492-59-5 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 3.0
Molar Refractivity : 34.52
TPSA : 83.55 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) : -9.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.79
Log Po/w (XLOGP3) : -3.48
Log Po/w (WLOGP) : -0.83
Log Po/w (MLOGP) : -3.07
Log Po/w (SILICOS-IT) : -0.53
Consensus Log Po/w : -1.42

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 1.58
Solubility : 5580.0 mg/ml ; 38.4 mol/l
Class : Highly soluble
Log S (Ali) : 2.31
Solubility : 29300.0 mg/ml ; 202.0 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 0.43
Solubility : 392.0 mg/ml ; 2.7 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.2

Safety of [ 1555492-59-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P270-P301+P312-P330-P501 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:
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