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[ CAS No. 2305-26-2 ] {[proInfo.proName]}

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Chemical Structure| 2305-26-2
Chemical Structure| 2305-26-2
Structure of 2305-26-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 2305-26-2 ]

CAS No. :2305-26-2 MDL No. :MFCD00070482
Formula : C8H10O4 Boiling Point : -
Linear Structure Formula :- InChI Key :ILUAAIDVFMVTAU-OLQVQODUSA-N
M.W : 170.16 Pubchem ID :504243
Synonyms :

Calculated chemistry of [ 2305-26-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.5
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 41.53
TPSA : 74.6 ?2

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) : -7.03 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.23
Log Po/w (XLOGP3) : 0.44
Log Po/w (WLOGP) : 0.74
Log Po/w (MLOGP) : 0.44
Log Po/w (SILICOS-IT) : -0.11
Consensus Log Po/w : 0.55

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.04
Solubility : 15.5 mg/ml ; 0.0912 mol/l
Class : Very soluble
Log S (Ali) : -1.57
Solubility : 4.53 mg/ml ; 0.0266 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.64
Solubility : 743.0 mg/ml ; 4.37 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.42

Safety of [ 2305-26-2 ]

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