2-Methyl-N-phenyl-1,2,3,4-tetrahydroquinolin-4-amine

Introduction

CAS No. :	1026-05-7	MDL No. :	MFCD00183927
Formula :	C16H18N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FTECJLOPKLYFII-UHFFFAOYSA-N
M.W :	238.33	Pubchem ID :	2839906
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	2.0
Molar Refractivity :	79.98
TPSA :	24.06 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.63
Log Po/w (XLOGP3) :	3.98
Log Po/w (WLOGP) :	2.96
Log Po/w (MLOGP) :	3.06
Log Po/w (SILICOS-IT) :	2.84
Consensus Log Po/w :	3.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.19
Solubility :	0.0155 mg/ml ; 0.0000651 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.19
Solubility :	0.0155 mg/ml ; 0.0000651 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.78
Solubility :	0.000396 mg/ml ; 0.00000166 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.86

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

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