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[ CAS No. 26780-96-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 26780-96-1
Chemical Structure| 26780-96-1
Structure of 26780-96-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 26780-96-1 ]

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Product Details of [ 26780-96-1 ]

CAS No. :26780-96-1 MDL No. :MFCD00238760
Formula : (C12H15N)x Boiling Point : No data available
Linear Structure Formula :- InChI Key :ZNRLMGFXSPUZNR-UHFFFAOYSA-N
M.W : - Pubchem ID :8981
Synonyms :

Calculated chemistry of [ 26780-96-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 1.0
Molar Refractivity : 61.12
TPSA : 12.03 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.39 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.42
Log Po/w (XLOGP3) : 2.77
Log Po/w (WLOGP) : 2.72
Log Po/w (MLOGP) : 2.85
Log Po/w (SILICOS-IT) : 2.97
Consensus Log Po/w : 2.75

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.0
Solubility : 0.173 mg/ml ; 0.000998 mol/l
Class : Soluble
Log S (Ali) : -2.68
Solubility : 0.363 mg/ml ; 0.0021 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.18
Solubility : 0.0116 mg/ml ; 0.0000667 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.78

Safety of [ 26780-96-1 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P270-P273-P301+P312+P330-P501 UN#:
Hazard Statements:H302-H412 Packing Group:
GHS Pictogram:
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