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[ CAS No. 400744-83-4 ] 3'-Methyl-[1,1'-biphenyl]-4-carbaldehyde

Cat. No.: A192069
Chemical Structure| 400744-83-4
Chemical Structure| 400744-83-4
Structure of 400744-83-4 * Storage: Inert atmosphere,2-8°C

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Product Details of [ 400744-83-4 ]

CAS No. :400744-83-4 MDL No. :MFCD03424618
Formula : C14H12O Boiling Point : -
Linear Structure Formula :- InChI Key :LUJIYJCRJKYCRK-UHFFFAOYSA-N
M.W : 196.24 Pubchem ID :2759813
Synonyms :

Calculated chemistry of [ 400744-83-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.07
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 62.23
TPSA : 17.07 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.1 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.3
Log Po/w (XLOGP3) : 3.38
Log Po/w (WLOGP) : 3.47
Log Po/w (MLOGP) : 3.26
Log Po/w (SILICOS-IT) : 4.2
Consensus Log Po/w : 3.32

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.65
Solubility : 0.0443 mg/ml ; 0.000226 mol/l
Class : Soluble
Log S (Ali) : -3.42
Solubility : 0.0751 mg/ml ; 0.000383 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.25
Solubility : 0.00109 mg/ml ; 0.00000557 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.49

Safety of [ 400744-83-4 ]

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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