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[ CAS No. 19668-85-0 ] {[proInfo.proName]}

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Chemical Structure| 19668-85-0
Chemical Structure| 19668-85-0
Structure of 19668-85-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 19668-85-0 ]

CAS No. :19668-85-0 MDL No. :MFCD01863539
Formula : C6H7NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :POEFJFLAFQWOTL-UHFFFAOYSA-N
M.W : 141.12 Pubchem ID :4195532
Synonyms :

Calculated chemistry of [ 19668-85-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.33
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 33.01
TPSA : 63.33 ?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) : -6.97 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.99
Log Po/w (XLOGP3) : 0.27
Log Po/w (WLOGP) : 0.61
Log Po/w (MLOGP) : -0.29
Log Po/w (SILICOS-IT) : 0.93
Consensus Log Po/w : 0.5

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.12
Solubility : 10.6 mg/ml ; 0.0753 mol/l
Class : Very soluble
Log S (Ali) : -1.16
Solubility : 9.73 mg/ml ; 0.069 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.38
Solubility : 5.91 mg/ml ; 0.0419 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.47

Safety of [ 19668-85-0 ]

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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