1-Ethyl-7-methoxy-1,2,3,4-tetrahydroquinoline

Introduction

CAS No. :	150749-32-9	MDL No. :	MFCD31715241
Formula :	C12H17NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MXTVDFNJBCVQDR-UHFFFAOYSA-N
M.W :	191.27	Pubchem ID :	18921336
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	62.54
TPSA :	12.47 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.6
Log Po/w (XLOGP3) :	2.77
Log Po/w (WLOGP) :	2.09
Log Po/w (MLOGP) :	2.28
Log Po/w (SILICOS-IT) :	2.63
Consensus Log Po/w :	2.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.96
Solubility :	0.212 mg/ml ; 0.00111 mol/l
Class :	Soluble
Log S (Ali) :	-2.69
Solubility :	0.393 mg/ml ; 0.00205 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.49
Solubility :	0.0625 mg/ml ; 0.000327 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.87

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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