7-Bromo-6-nitro-1,2,3,4-tetrahydroisoquinoline

Introduction

CAS No. :	186390-62-5	MDL No. :	MFCD20483534
Formula :	C9H9BrN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MLIZUKAIRKGUIM-UHFFFAOYSA-N
M.W :	257.08	Pubchem ID :	23296211
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	62.31
TPSA :	57.85 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.84
Log Po/w (XLOGP3) :	1.84
Log Po/w (WLOGP) :	1.47
Log Po/w (MLOGP) :	2.13
Log Po/w (SILICOS-IT) :	0.85
Consensus Log Po/w :	1.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.84
Solubility :	0.368 mg/ml ; 0.00143 mol/l
Class :	Soluble
Log S (Ali) :	-2.68
Solubility :	0.543 mg/ml ; 0.00211 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.52
Solubility :	0.0785 mg/ml ; 0.000305 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
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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