1,2,3,4-Tetrahydroisoquinolin-5-ol hydrobromide

Introduction

CAS No. :	860437-59-8	MDL No. :	MFCD29067784
Formula :	C9H12BrNO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DJRVVUYFODXFSR-UHFFFAOYSA-N
M.W :	230.10	Pubchem ID :	86061728
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	57.85
TPSA :	32.26 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.94
Log Po/w (WLOGP) :	1.46
Log Po/w (MLOGP) :	1.59
Log Po/w (SILICOS-IT) :	1.97
Consensus Log Po/w :	1.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.86
Solubility :	0.318 mg/ml ; 0.00138 mol/l
Class :	Soluble
Log S (Ali) :	-2.24
Solubility :	1.32 mg/ml ; 0.00573 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.68
Solubility :	0.476 mg/ml ; 0.00207 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.51

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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