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[ CAS No. 1416444-82-0 ] {[proInfo.proName]}

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Chemical Structure| 1416444-82-0
Chemical Structure| 1416444-82-0
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Product Details of [ 1416444-82-0 ]

CAS No. :1416444-82-0 MDL No. :MFCD22690359
Formula : C12H21NO5 Boiling Point : -
Linear Structure Formula :- InChI Key :UVCRSTLUNAIJQQ-QMMMGPOBSA-N
M.W : 259.30 Pubchem ID :71742812
Synonyms :

Calculated chemistry of [ 1416444-82-0 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 4
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 69.1
TPSA : 76.07 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) : -7.19 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.41
Log Po/w (XLOGP3) : 0.98
Log Po/w (WLOGP) : 1.1
Log Po/w (MLOGP) : 0.5
Log Po/w (SILICOS-IT) : 0.49
Consensus Log Po/w : 1.1

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.8
Solubility : 4.1 mg/ml ; 0.0158 mol/l
Class : Very soluble
Log S (Ali) : -2.17
Solubility : 1.77 mg/ml ; 0.00683 mol/l
Class : Soluble
Log S (SILICOS-IT) : -0.88
Solubility : 34.5 mg/ml ; 0.133 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.35

Safety of [ 1416444-82-0 ]

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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