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[ CAS No. 107254-86-4 ] {[proInfo.proName]}

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Chemical Structure| 107254-86-4
Chemical Structure| 107254-86-4
Structure of 107254-86-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 107254-86-4 ]

CAS No. :107254-86-4 MDL No. :MFCD00153851
Formula : C16H16N2O4 Boiling Point : -
Linear Structure Formula :- InChI Key :WBSMIPAMAXNXFS-UHFFFAOYSA-N
M.W : 300.31 Pubchem ID :4549
Synonyms :
Chemical Name :5-Nitro-2-((3-phenylpropyl)amino)benzoic acid

Calculated chemistry of [ 107254-86-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.19
Num. rotatable bonds : 7
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 85.63
TPSA : 95.15 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.2 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.02
Log Po/w (XLOGP3) : 4.13
Log Po/w (WLOGP) : 3.15
Log Po/w (MLOGP) : 1.18
Log Po/w (SILICOS-IT) : 1.06
Consensus Log Po/w : 2.31

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.25
Solubility : 0.0171 mg/ml ; 0.0000568 mol/l
Class : Moderately soluble
Log S (Ali) : -5.84
Solubility : 0.000439 mg/ml ; 0.00000146 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.92
Solubility : 0.00359 mg/ml ; 0.0000119 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.28

Safety of [ 107254-86-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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