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[ CAS No. 13680-35-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 13680-35-8
Chemical Structure| 13680-35-8
Structure of 13680-35-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 13680-35-8 ]

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Product Details of [ 13680-35-8 ]

CAS No. :13680-35-8 MDL No. :MFCD00071552
Formula : C21H30N2 Boiling Point : No data available
Linear Structure Formula :CH2[C6H2(C2H5)2NH2]2 InChI Key :NWIVYGKSHSJHEF-UHFFFAOYSA-N
M.W : 310.48 Pubchem ID :83656
Synonyms :

Calculated chemistry of [ 13680-35-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 23
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.43
Num. rotatable bonds : 6
Num. H-bond acceptors : 0.0
Num. H-bond donors : 2.0
Molar Refractivity : 103.8
TPSA : 52.04 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -4.17 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.54
Log Po/w (XLOGP3) : 5.67
Log Po/w (WLOGP) : 4.71
Log Po/w (MLOGP) : 4.62
Log Po/w (SILICOS-IT) : 5.98
Consensus Log Po/w : 4.9

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -5.33
Solubility : 0.00146 mg/ml ; 0.00000471 mol/l
Class : Moderately soluble
Log S (Ali) : -6.53
Solubility : 0.0000921 mg/ml ; 0.000000297 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -7.75
Solubility : 0.00000548 mg/ml ; 0.0000000177 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.35

Safety of [ 13680-35-8 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:
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