1-Ethyl-6-fluoro-1,2,3,4-tetrahydroquinoline

Introduction

CAS No. :	209336-49-2	MDL No. :	N/A
Formula :	C11H14FN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XQSXTMUEVFFMQJ-UHFFFAOYSA-N
M.W :	179.23	Pubchem ID :	19070287
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.01
TPSA :	3.24 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.5
Log Po/w (XLOGP3) :	2.9
Log Po/w (WLOGP) :	2.64
Log Po/w (MLOGP) :	3.07
Log Po/w (SILICOS-IT) :	3.04
Consensus Log Po/w :	2.83

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.05
Solubility :	0.158 mg/ml ; 0.000884 mol/l
Class :	Soluble
Log S (Ali) :	-2.63
Solubility :	0.422 mg/ml ; 0.00235 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.63
Solubility :	0.0417 mg/ml ; 0.000233 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.79

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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