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[ CAS No. 871361-88-5 ] {[proInfo.proName]}

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Chemical Structure| 871361-88-5
Chemical Structure| 871361-88-5
Structure of 871361-88-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 871361-88-5 ]

CAS No. :871361-88-5 MDL No. :MFCD05025493
Formula : C18H16N2O Boiling Point : -
Linear Structure Formula :- InChI Key :CYVVJSKZRBZHAV-UNZYHPAISA-N
M.W : 276.33 Pubchem ID :6018993
Synonyms :
Chemical Name :(2E,6E)-2,6-Bis(pyridin-4-ylmethylene)cyclohexanone

Calculated chemistry of [ 871361-88-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.17
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 83.86
TPSA : 42.85 ?2

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 : Yes
Log Kp (skin permeation) : -5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.43
Log Po/w (XLOGP3) : 2.92
Log Po/w (WLOGP) : 3.48
Log Po/w (MLOGP) : 1.89
Log Po/w (SILICOS-IT) : 4.29
Consensus Log Po/w : 3.0

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.68
Solubility : 0.0572 mg/ml ; 0.000207 mol/l
Class : Soluble
Log S (Ali) : -3.48
Solubility : 0.0913 mg/ml ; 0.00033 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.78
Solubility : 0.000454 mg/ml ; 0.00000164 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.66

Safety of [ 871361-88-5 ]

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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