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[ CAS No. 500579-04-4 ] {[proInfo.proName]}

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Chemical Structure| 500579-04-4
Chemical Structure| 500579-04-4
Structure of 500579-04-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 500579-04-4 ]

CAS No. :500579-04-4 MDL No. :MFCD14635408
Formula : C27H35N5 Boiling Point : -
Linear Structure Formula :- InChI Key :KVQOGDQTWWCZFX-UHFFFAOYSA-N
M.W : 429.60 Pubchem ID :421610
Synonyms :
NSC 136476
Chemical Name :2,2'-((2-(Pyridin-4-yl)dihydropyrimidine-1,3(2H,4H)-diyl)bis(methylene))bis(N,N-dimethylaniline)

Calculated chemistry of [ 500579-04-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 32
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.37
Num. rotatable bonds : 7
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 142.13
TPSA : 25.85 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.99
Log Po/w (XLOGP3) : 4.22
Log Po/w (WLOGP) : 3.23
Log Po/w (MLOGP) : 3.36
Log Po/w (SILICOS-IT) : 3.23
Consensus Log Po/w : 3.61

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.12
Solubility : 0.00329 mg/ml ; 0.00000765 mol/l
Class : Moderately soluble
Log S (Ali) : -4.47
Solubility : 0.0145 mg/ml ; 0.0000336 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.54
Solubility : 0.0000125 mg/ml ; 0.0000000291 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.66

Safety of [ 500579-04-4 ]

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