6-Bromo-4,4-dimethyl-1,2,3,4-tetrahydroquinoline hydrochloride

Introduction

CAS No. :	1187830-63-2	MDL No. :	MFCD09835507
Formula :	C11H15BrClN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LVPXLOLJEQJSLT-UHFFFAOYSA-N
M.W :	276.60	Pubchem ID :	44630719
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	70.5
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 :	No
Log Kp (skin permeation) :	-4.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.66
Log Po/w (WLOGP) :	3.77
Log Po/w (MLOGP) :	3.61
Log Po/w (SILICOS-IT) :	3.57
Consensus Log Po/w :	3.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.81
Solubility :	0.00431 mg/ml ; 0.0000156 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.64
Solubility :	0.00634 mg/ml ; 0.0000229 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.9
Solubility :	0.00347 mg/ml ; 0.0000126 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.98

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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