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[ CAS No. 19766-89-3 ] {[proInfo.proName]}

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Chemical Structure| 19766-89-3
Chemical Structure| 19766-89-3
Structure of 19766-89-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 19766-89-3 ]

CAS No. :19766-89-3 MDL No. :MFCD00014007
Formula : C8H15NaO2 Boiling Point : -
Linear Structure Formula :- InChI Key :VYPDUQYOLCLEGS-UHFFFAOYSA-M
M.W : 166.19 Pubchem ID :23672331
Synonyms :

Calculated chemistry of [ 19766-89-3 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.88
Num. rotatable bonds : 5
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 40.4
TPSA : 40.13 Ų

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) : -5.44 cm/s

Lipophilicity

Log Po/w (iLOGP) : -15.24
Log Po/w (XLOGP3) : 2.64
Log Po/w (WLOGP) : 0.95
Log Po/w (MLOGP) : 1.96
Log Po/w (SILICOS-IT) : 1.6
Consensus Log Po/w : -1.62

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.2
Solubility : 1.04 mg/ml ; 0.00626 mol/l
Class : Soluble
Log S (Ali) : -3.13
Solubility : 0.122 mg/ml ; 0.000735 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.67
Solubility : 3.54 mg/ml ; 0.0213 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.03

Safety of [ 19766-89-3 ]

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:
Same Skeleton Products
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