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[ CAS No. 169253-31-0 ] {[proInfo.proName]}

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Chemical Structure| 169253-31-0
Chemical Structure| 169253-31-0
Structure of 169253-31-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 169253-31-0 ]

CAS No. :169253-31-0 MDL No. :MFCD00955759
Formula : C6H5NO3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :BXHCJLRTXPHUGH-UHFFFAOYSA-N
M.W : 139.11 Pubchem ID :280756
Synonyms :

Calculated chemistry of [ 169253-31-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 37.35
TPSA : 66.73 ?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) : -7.84 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.41
Log Po/w (XLOGP3) : -0.97
Log Po/w (WLOGP) : -0.38
Log Po/w (MLOGP) : -0.33
Log Po/w (SILICOS-IT) : 0.81
Consensus Log Po/w : -0.09

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.03
Solubility : 131.0 mg/ml ; 0.943 mol/l
Class : Very soluble
Log S (Ali) : 0.05
Solubility : 158.0 mg/ml ; 1.13 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.07
Solubility : 119.0 mg/ml ; 0.855 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.9

Safety of [ 169253-31-0 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:
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