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[ CAS No. 866405-64-3 ] {[proInfo.proName]}

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Chemical Structure| 866405-64-3
Chemical Structure| 866405-64-3
Structure of 866405-64-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 866405-64-3 ]

CAS No. :866405-64-3 MDL No. :MFCD08705402
Formula : C24H25N5O Boiling Point : -
Linear Structure Formula :- InChI Key :XHBVYDAKJHETMP-UHFFFAOYSA-N
M.W : 399.49 Pubchem ID :11524144
Synonyms :
Chemical Name :6-(4-(2-(Piperidin-1-yl)ethoxy)phenyl)-3-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine

Calculated chemistry of [ 866405-64-3 ]

Physicochemical Properties

Num. heavy atoms : 30
Num. arom. heavy atoms : 21
Fraction Csp3 : 0.29
Num. rotatable bonds : 6
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 121.68
TPSA : 55.55 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.87
Log Po/w (XLOGP3) : 3.36
Log Po/w (WLOGP) : 3.94
Log Po/w (MLOGP) : 2.6
Log Po/w (SILICOS-IT) : 3.64
Consensus Log Po/w : 3.48

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.56
Solubility : 0.0111 mg/ml ; 0.0000278 mol/l
Class : Moderately soluble
Log S (Ali) : -4.2
Solubility : 0.025 mg/ml ; 0.0000625 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.57
Solubility : 0.0000107 mg/ml ; 0.0000000269 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.06

Safety of [ 866405-64-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H302-H312-H332 Packing Group:N/A
GHS Pictogram:
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