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[ CAS No. 66674-16-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 66674-16-6
Chemical Structure| 66674-16-6
Structure of 66674-16-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 66674-16-6 ]

CAS No. :66674-16-6 MDL No. :MFCD00672530
Formula : C11H15NO3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :-
M.W : 209.24 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 66674-16-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 6
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 56.27
TPSA : 58.56 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.23
Log Po/w (XLOGP3) : 1.19
Log Po/w (WLOGP) : 1.14
Log Po/w (MLOGP) : 1.25
Log Po/w (SILICOS-IT) : 1.21
Consensus Log Po/w : 1.41

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.79
Solubility : 3.42 mg/ml ; 0.0163 mol/l
Class : Very soluble
Log S (Ali) : -2.02
Solubility : 2.02 mg/ml ; 0.00964 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.81
Solubility : 0.32 mg/ml ; 0.00153 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.53

Safety of [ 66674-16-6 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:
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