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[ CAS No. 1716-12-7 ] {[proInfo.proName]}

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Chemical Structure| 1716-12-7
Chemical Structure| 1716-12-7
Structure of 1716-12-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1716-12-7 ]

CAS No. :1716-12-7 MDL No. :
Formula : C10H11NaO2 Boiling Point : -
Linear Structure Formula :- InChI Key :VPZRWNZGLKXFOE-UHFFFAOYSA-M
M.W : 186.18 Pubchem ID :5258
Synonyms :
4-PBA sodium;4-Phenylbutyric acid sodium;TriButyrate;NSC 657802;Benzenebutanoic Acid;NaPB;4-Phenylbutyric acid;Sodium Phenylbutyrate;4-PBA;Benzenebutyric acid sodium
Chemical Name :Sodium 4-phenylbutanoate

Calculated chemistry of [ 1716-12-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 45.66
TPSA : 40.13 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) : -8.82
Log Po/w (XLOGP3) : 2.42
Log Po/w (WLOGP) : 0.76
Log Po/w (MLOGP) : 2.29
Log Po/w (SILICOS-IT) : 2.23
Consensus Log Po/w : -0.22

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.6
Solubility : 0.471 mg/ml ; 0.00253 mol/l
Class : Soluble
Log S (Ali) : -2.91
Solubility : 0.232 mg/ml ; 0.00124 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.98
Solubility : 0.197 mg/ml ; 0.00106 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.04

Safety of [ 1716-12-7 ]

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