7-Bromo-1,2,3,4-tetrahydroisoquinoline

Introduction

CAS No. :	17680-55-6	MDL No. :	MFCD06739047
Formula :	C9H10BrN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OYODEQFZAJVROF-UHFFFAOYSA-N
M.W :	212.09	Pubchem ID :	10729255
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.48
TPSA :	12.03 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) :	-6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.25
Log Po/w (XLOGP3) :	2.02
Log Po/w (WLOGP) :	1.56
Log Po/w (MLOGP) :	2.51
Log Po/w (SILICOS-IT) :	3.12
Consensus Log Po/w :	2.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.83
Solubility :	0.313 mg/ml ; 0.00148 mol/l
Class :	Soluble
Log S (Ali) :	-1.9
Solubility :	2.67 mg/ml ; 0.0126 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-4.14
Solubility :	0.0154 mg/ml ; 0.0000728 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.57

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

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