((2-Cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl)methyl)triphenylphosphonium bromide

Introduction

CAS No. :	154057-58-6	MDL No. :	MFCD19440813
Formula :	C37H30BrFNP	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NLIQETRDGNRDCT-UHFFFAOYSA-M
M.W :	618.52	Pubchem ID :	46897064
Synonyms :

Physicochemical Properties

Num. heavy atoms :	41
Num. arom. heavy atoms :	34
Fraction Csp3 :	0.11
Num. rotatable bonds :	7
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	177.59
TPSA :	26.48 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-3.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.46
Log Po/w (XLOGP3) :	9.66
Log Po/w (WLOGP) :	5.62
Log Po/w (MLOGP) :	7.81
Log Po/w (SILICOS-IT) :	9.48
Consensus Log Po/w :	6.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-9.91
Solubility :	0.0000000757 mg/ml ; 0.0000000001 mol/l
Class :	Poorly soluble
Log S (Ali) :	-10.13
Solubility :	0.0000000457 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-14.94
Solubility :	0.0 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.88

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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