4-Methyl-2-(piperidin-1-yl)quinoline hydrochloride

Introduction

CAS No. :	2070015-10-8	MDL No. :	MFCD05662337
Formula :	C15H19ClN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QCABWRXQHZUBPW-UHFFFAOYSA-N
M.W :	262.78	Pubchem ID :	49786978
Synonyms :	ML204 hydrochloride	Chemical Name :	4-Methyl-2-(piperidin-1-yl)quinoline hydrochloride

Physicochemical Properties

Num. heavy atoms :	18
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 :	83.12
TPSA :	16.13 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 :	No
Log Kp (skin permeation) :	-4.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.66
Log Po/w (WLOGP) :	3.95
Log Po/w (MLOGP) :	3.51
Log Po/w (SILICOS-IT) :	3.53
Consensus Log Po/w :	3.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.75
Solubility :	0.00467 mg/ml ; 0.0000178 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.73
Solubility :	0.00494 mg/ml ; 0.0000188 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.82
Solubility :	0.00399 mg/ml ; 0.0000152 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.94

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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