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[ CAS No. 119001-43-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 119001-43-3
Chemical Structure| 119001-43-3
Structure of 119001-43-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 119001-43-3 ]

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Product Details of [ 119001-43-3 ]

CAS No. :119001-43-3 MDL No. :MFCD08276437
Formula : C21H15NO3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :YOXHQRNDWBRUOL-UHFFFAOYSA-N
M.W : 329.35 Pubchem ID :231956
Synonyms :
Chemical Name :4,4',4''-Nitrilotribenzaldehyde

Calculated chemistry of [ 119001-43-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 25
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.0
Num. rotatable bonds : 6
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 97.29
TPSA : 54.45 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.38
Log Po/w (XLOGP3) : 3.55
Log Po/w (WLOGP) : 4.59
Log Po/w (MLOGP) : 2.7
Log Po/w (SILICOS-IT) : 4.31
Consensus Log Po/w : 3.51

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.26
Solubility : 0.0183 mg/ml ; 0.0000556 mol/l
Class : Moderately soluble
Log S (Ali) : -4.38
Solubility : 0.0138 mg/ml ; 0.0000418 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.59
Solubility : 0.0000852 mg/ml ; 0.000000259 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.88

Safety of [ 119001-43-3 ]

Signal Word:Warning Class:
Precautionary Statements:P280 UN#:
Hazard Statements:H317-H413 Packing Group:
GHS Pictogram:
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