Ethyl 2-cyclopropyl-4-(4-fluorophenyl)quinoline-3-carboxylate

Introduction

CAS No. :	148516-11-4	MDL No. :	MFCD09032923
Formula :	C21H18FNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GBRCWXJKFLLFPV-UHFFFAOYSA-N
M.W :	335.37	Pubchem ID :	10958602
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.24
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	95.69
TPSA :	39.19 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.61
Log Po/w (XLOGP3) :	4.71
Log Po/w (WLOGP) :	5.45
Log Po/w (MLOGP) :	4.27
Log Po/w (SILICOS-IT) :	5.68
Consensus Log Po/w :	4.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.03
Solubility :	0.00313 mg/ml ; 0.00000933 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.26
Solubility :	0.00184 mg/ml ; 0.00000547 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.55
Solubility :	0.00000952 mg/ml ; 0.0000000284 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.73

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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