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[ CAS No. 104-03-0 ] {[proInfo.proName]}

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Chemical Structure| 104-03-0
Chemical Structure| 104-03-0
Structure of 104-03-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 104-03-0 ]

CAS No. :104-03-0 MDL No. :MFCD00007383
Formula : C8H7NO4 Boiling Point : -
Linear Structure Formula :C6H4(NO2)CH2CO2H InChI Key :YBADLXQNJCMBKR-UHFFFAOYSA-N
M.W : 181.15 Pubchem ID :4661
Synonyms :
Chemical Name :4-Nitrophenylacetic acid

Calculated chemistry of [ 104-03-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.81
TPSA : 83.12 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) : -6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.87
Log Po/w (XLOGP3) : 1.39
Log Po/w (WLOGP) : 1.22
Log Po/w (MLOGP) : 0.57
Log Po/w (SILICOS-IT) : -0.6
Consensus Log Po/w : 0.69

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.98
Solubility : 1.89 mg/ml ; 0.0104 mol/l
Class : Very soluble
Log S (Ali) : -2.74
Solubility : 0.33 mg/ml ; 0.00182 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.56
Solubility : 5.04 mg/ml ; 0.0278 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.54

Safety of [ 104-03-0 ]

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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