2,2,4-Trimethyl-1,2,3,4-tetrahydroquinoline hydrochloride

Introduction

CAS No. :	4071-22-1	MDL No. :	MFCD00193051
Formula :	C12H18ClN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LDPKSDQJKYSOPI-UHFFFAOYSA-N
M.W :	211.73	Pubchem ID :	70701060
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	67.77
TPSA :	12.03 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.05
Log Po/w (WLOGP) :	3.61
Log Po/w (MLOGP) :	3.21
Log Po/w (SILICOS-IT) :	2.98
Consensus Log Po/w :	2.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.02
Solubility :	0.0202 mg/ml ; 0.0000952 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.01
Solubility :	0.0209 mg/ml ; 0.0000985 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.2
Solubility :	0.0135 mg/ml ; 0.0000638 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.24

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

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