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[ CAS No. 1507370-20-8 ] {[proInfo.proName]}

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Chemical Structure| 1507370-20-8
Chemical Structure| 1507370-20-8
Structure of 1507370-20-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1507370-20-8 ]

CAS No. :1507370-20-8 MDL No. :MFCD28118991
Formula : C26H26N4 Boiling Point : -
Linear Structure Formula :- InChI Key :IXEPQJQQSLMESJ-UHFFFAOYSA-N
M.W : 394.51 Pubchem ID :72201045
Synonyms :
Chemical Name :N1,N2-Bis(4-(pyridin-2-yl)benzyl)ethane-1,2-diamine

Calculated chemistry of [ 1507370-20-8 ]

Physicochemical Properties

Num. heavy atoms : 30
Num. arom. heavy atoms : 24
Fraction Csp3 : 0.15
Num. rotatable bonds : 9
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 122.38
TPSA : 49.84 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.8
Log Po/w (XLOGP3) : 3.54
Log Po/w (WLOGP) : 4.39
Log Po/w (MLOGP) : 2.57
Log Po/w (SILICOS-IT) : 5.47
Consensus Log Po/w : 3.95

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.51
Solubility : 0.0121 mg/ml ; 0.0000306 mol/l
Class : Moderately soluble
Log S (Ali) : -4.27
Solubility : 0.0211 mg/ml ; 0.0000535 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -10.85
Solubility : 0.0000000056 mg/ml ; 0.0 mol/l
Class : Insoluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 2.69

Safety of [ 1507370-20-8 ]

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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