rel-(S)-(2,8-Bis(trifluoromethyl)quinolin-4-yl)((R)-piperidin-2-yl)methanol hydrochloride

Introduction

CAS No. :	51773-92-3	MDL No. :	MFCD00797519
Formula :	C17H17ClF6N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	414.77	Pubchem ID :	-
Synonyms :	Mefloquin hydrochloride;Mefloquine (hydrochloride);Ro 21-5998/001;NSC 157387;Mefloquine HCl	Chemical Name :	rel-(S)-(2,8-Bis(trifluoromethyl)quinolin-4-yl)((R)-piperidin-2-yl)methanol hydrochloride

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.47
Num. rotatable bonds :	4
Num. H-bond acceptors :	9.0
Num. H-bond donors :	2.0
Molar Refractivity :	93.48
TPSA :	45.15 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.43
Log Po/w (WLOGP) :	6.85
Log Po/w (MLOGP) :	3.65
Log Po/w (SILICOS-IT) :	4.8
Consensus Log Po/w :	3.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.21
Solubility :	0.00254 mg/ml ; 0.00000613 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.1
Solubility :	0.00332 mg/ml ; 0.00000801 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.1
Solubility :	0.000333 mg/ml ; 0.000000802 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.33

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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