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[ CAS No. 59-33-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 59-33-6
Chemical Structure| 59-33-6
Structure of 59-33-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 59-33-6 ]

CAS No. :59-33-6 MDL No. :MFCD00069333
Formula : C21H27N3O5 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 401.46 Pubchem ID :-
Synonyms :
Anisopyradamine; Diaminide Maleate; Paraminyl Maleate
Chemical Name :N1-(4-Methoxybenzyl)-N2,N2-dimethyl-N1-(pyridin-2-yl)ethane-1,2-diamine maleate

Calculated chemistry of [ 59-33-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 29
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.29
Num. rotatable bonds : 9
Num. H-bond acceptors : 7.0
Num. H-bond donors : 2.0
Molar Refractivity : 111.15
TPSA : 103.2 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.36 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.55
Log Po/w (XLOGP3) : 0.55
Log Po/w (WLOGP) : 2.22
Log Po/w (MLOGP) : 1.06
Log Po/w (SILICOS-IT) : 2.36
Consensus Log Po/w : 1.95

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.39
Solubility : 1.64 mg/ml ; 0.0041 mol/l
Class : Soluble
Log S (Ali) : -2.29
Solubility : 2.06 mg/ml ; 0.00514 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.33
Solubility : 0.0019 mg/ml ; 0.00000472 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.88

Safety of [ 59-33-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P301+P312+P330-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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