3-([1,4'-Bipiperidin]-1'-ylmethyl)-7-bromo-N-(1-phenylcyclopropyl)-2-(3-(trifluoromethyl)phenyl)quin

Introduction

CAS No. :	1336960-13-4	MDL No. :	MFCD28009510
Formula :	C37H38BrF3N4O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UIVOZBSCHXCGPS-UHFFFAOYSA-N
M.W :	691.62	Pubchem ID :	53464483
Synonyms :		Chemical Name :	3-([1,4'-Bipiperidin]-1'-ylmethyl)-7-bromo-N-(1-phenylcyclopropyl)-2-(3-(trifluoromethyl)phenyl)quinoline-4-carboxamide

Physicochemical Properties

Num. heavy atoms :	46
Num. arom. heavy atoms :	22
Fraction Csp3 :	0.41
Num. rotatable bonds :	9
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	187.18
TPSA :	48.47 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.22
Log Po/w (XLOGP3) :	7.82
Log Po/w (WLOGP) :	8.62
Log Po/w (MLOGP) :	5.77
Log Po/w (SILICOS-IT) :	8.36
Consensus Log Po/w :	7.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-8.81
Solubility :	0.00000106 mg/ml ; 0.0000000015 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.68
Solubility :	0.00000143 mg/ml ; 0.0000000021 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-12.48
Solubility :	0.0000000002 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.81

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P301+P310-P305+P351+P338	UN#:	2811
Hazard Statements:	H301-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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