146578-99-6|2-Cyclopropyl-3-[(diphenylphosphinyl)methyl]-4-(4-fluorophenyl)quinolin

Introduction

CAS No. :	146578-99-6	MDL No. :	MFCD12828197
Formula :	C31H25FNOP	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MZRARJFFURJVLQ-UHFFFAOYSA-N
M.W :	477.51	Pubchem ID :	11049065
Synonyms :

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	28
Fraction Csp3 :	0.13
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	143.27
TPSA :	39.77 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.85
Log Po/w (XLOGP3) :	6.56
Log Po/w (WLOGP) :	7.64
Log Po/w (MLOGP) :	5.66
Log Po/w (SILICOS-IT) :	7.86
Consensus Log Po/w :	6.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.13
Solubility :	0.0000355 mg/ml ; 0.0000000742 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.19
Solubility :	0.0000306 mg/ml ; 0.000000064 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-12.4
Solubility :	0.0000000002 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.16

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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