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[ CAS No. 1373268-67-7 ] {[proInfo.proName]}

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Chemical Structure| 1373268-67-7
Chemical Structure| 1373268-67-7
Structure of 1373268-67-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1373268-67-7 ]

CAS No. :1373268-67-7 MDL No. :N/A
Formula : C24H34N6O Boiling Point : -
Linear Structure Formula :- InChI Key :XNUNVQKARNSSEO-UHFFFAOYSA-N
M.W : 422.57 Pubchem ID :56961879
Synonyms :
Chemical Name :6-(4-(1-Isopropylpiperidin-4-yl)-1,4-diazepan-1-yl)-N-(pyridin-4-yl)picolinamide

Calculated chemistry of [ 1373268-67-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 31
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.54
Num. rotatable bonds : 6
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 135.66
TPSA : 64.6 Ų

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) : -6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.26
Log Po/w (XLOGP3) : 2.97
Log Po/w (WLOGP) : 1.78
Log Po/w (MLOGP) : 1.7
Log Po/w (SILICOS-IT) : 1.99
Consensus Log Po/w : 2.34

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.22
Solubility : 0.0254 mg/ml ; 0.0000601 mol/l
Class : Moderately soluble
Log S (Ali) : -3.99
Solubility : 0.0433 mg/ml ; 0.000102 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.45
Solubility : 0.0015 mg/ml ; 0.00000356 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.93

Safety of [ 1373268-67-7 ]

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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