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[ CAS No. 5465-86-1 ] {[proInfo.proName]}

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Chemical Structure| 5465-86-1
Chemical Structure| 5465-86-1
Structure of 5465-86-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 5465-86-1 ]

CAS No. :5465-86-1 MDL No. :MFCD00817920
Formula : C15H18N2 Boiling Point : -
Linear Structure Formula :- InChI Key :USYRQXDHKXGTCK-UHFFFAOYSA-N
M.W : 226.32 Pubchem ID :230710
Synonyms :
CID-230710;NSC 25850;2-piperidino-Lepidine
Chemical Name :4-Methyl-2-(piperidin-1-yl)quinoline

Calculated chemistry of [ 5465-86-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.4
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 76.16
TPSA : 16.13 ?2

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 : No
Log Kp (skin permeation) : -4.94 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.8
Log Po/w (XLOGP3) : 3.86
Log Po/w (WLOGP) : 3.15
Log Po/w (MLOGP) : 3.26
Log Po/w (SILICOS-IT) : 3.53
Consensus Log Po/w : 3.32

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.04
Solubility : 0.0204 mg/ml ; 0.0000903 mol/l
Class : Moderately soluble
Log S (Ali) : -3.9
Solubility : 0.0288 mg/ml ; 0.000127 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.82
Solubility : 0.00343 mg/ml ; 0.0000152 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.86

Safety of [ 5465-86-1 ]

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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