(1R,2S)-1-(6-Bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(naphthalen-1-yl)-1-phenylbutan-2-ol

Introduction

CAS No. :	843663-66-1	MDL No. :	MFCD14635354
Formula :	C32H31BrN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QUIJNHUBAXPXFS-XLJNKUFUSA-N
M.W :	555.50	Pubchem ID :	5388906
Synonyms :	R207910;TMC207	Chemical Name :	(1R,2S)-1-(6-Bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(naphthalen-1-yl)-1-phenylbutan-2-ol

Physicochemical Properties

Num. heavy atoms :	37
Num. arom. heavy atoms :	26
Fraction Csp3 :	0.22
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	155.36
TPSA :	45.59 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.73
Log Po/w (XLOGP3) :	7.21
Log Po/w (WLOGP) :	7.02
Log Po/w (MLOGP) :	5.08
Log Po/w (SILICOS-IT) :	7.18
Consensus Log Po/w :	6.24

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-7.82
Solubility :	0.00000844 mg/ml ; 0.0000000152 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.99
Solubility :	0.00000568 mg/ml ; 0.0000000102 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-11.59
Solubility :	0.0000000014 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.39

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P260-P264-P270-P273-P301+P310+P330-P314-P405-P501	UN#:	2811
Hazard Statements:	H301-H373-H410	Packing Group:	Ⅲ
GHS Pictogram:

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