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[ CAS No. 19621-92-2 ] {[proInfo.proName]}

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Chemical Structure| 19621-92-2
Chemical Structure| 19621-92-2
Structure of 19621-92-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 19621-92-2 ]

CAS No. :19621-92-2 MDL No. :MFCD03548246
Formula : C6H5NO3 Boiling Point : -
Linear Structure Formula :C5H3ONH(COOH) InChI Key :VRCWSYYXUCKEED-UHFFFAOYSA-N
M.W : 139.11 Pubchem ID :242721
Synonyms :

Calculated chemistry of [ 19621-92-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 34.02
TPSA : 70.16 Ų

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) : -7.19 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.67
Log Po/w (XLOGP3) : -0.06
Log Po/w (WLOGP) : 0.07
Log Po/w (MLOGP) : -0.15
Log Po/w (SILICOS-IT) : 0.89
Consensus Log Po/w : 0.28

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 : 12.6 mg/ml ; 0.0906 mol/l
Class : Very soluble
Log S (Ali) : -0.96
Solubility : 15.2 mg/ml ; 0.109 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.28
Solubility : 7.33 mg/ml ; 0.0527 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.45

Safety of [ 19621-92-2 ]

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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