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[ CAS No. 13429-83-9 ] {[proInfo.proName]}

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Chemical Structure| 13429-83-9
Chemical Structure| 13429-83-9
Structure of 13429-83-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 13429-83-9 ]

CAS No. :13429-83-9 MDL No. :MFCD00044948
Formula : C10H14O4 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 198.22 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 13429-83-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.53
TPSA : 63.6 ?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) : -6.55 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.37
Log Po/w (XLOGP3) : 1.35
Log Po/w (WLOGP) : 1.19
Log Po/w (MLOGP) : 1.16
Log Po/w (SILICOS-IT) : 1.63
Consensus Log Po/w : 1.34

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.85
Solubility : 2.78 mg/ml ; 0.014 mol/l
Class : Very soluble
Log S (Ali) : -2.29
Solubility : 1.02 mg/ml ; 0.00516 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.68
Solubility : 4.18 mg/ml ; 0.0211 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.85

Safety of [ 13429-83-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P271-P280-P312-P302+P352-P304+P340-P305+P351+P338-P362+P364-P403+P233-P501 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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