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[ CAS No. 2316-26-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2316-26-9
Chemical Structure| 2316-26-9
Structure of 2316-26-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 2316-26-9 ]

CAS No. :2316-26-9 MDL No. :MFCD00004387
Formula : C11H12O4 Boiling Point : No data available
Linear Structure Formula :- InChI Key :HJBWJAPEBGSQPR-GQCTYLIASA-N
M.W : 208.21 Pubchem ID :717531
Synonyms :
Chemical Name :3,4-Dimethoxycinnamic Acid

Calculated chemistry of [ 2316-26-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.18
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 56.1
TPSA : 55.76 Ų

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) : -5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.01
Log Po/w (XLOGP3) : 2.34
Log Po/w (WLOGP) : 1.69
Log Po/w (MLOGP) : 1.3
Log Po/w (SILICOS-IT) : 1.79
Consensus Log Po/w : 1.83

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.64
Solubility : 0.48 mg/ml ; 0.00231 mol/l
Class : Soluble
Log S (Ali) : -3.15
Solubility : 0.147 mg/ml ; 0.000707 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.12
Solubility : 1.57 mg/ml ; 0.00753 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.04

Safety of [ 2316-26-9 ]

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