1-Bromoisoquinoline

Introduction

CAS No. :	1532-71-4	MDL No. :	MFCD00234478
Formula :	C9H6BrN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YWWZASFPWWPUBN-UHFFFAOYSA-N
M.W :	208.05	Pubchem ID :	640963
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.44
TPSA :	12.89 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) :	-5.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.08
Log Po/w (XLOGP3) :	3.27
Log Po/w (WLOGP) :	3.0
Log Po/w (MLOGP) :	2.56
Log Po/w (SILICOS-IT) :	3.17
Consensus Log Po/w :	2.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.86
Solubility :	0.0285 mg/ml ; 0.000137 mol/l
Class :	Soluble
Log S (Ali) :	-3.22
Solubility :	0.127 mg/ml ; 0.000609 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.56
Solubility :	0.00574 mg/ml ; 0.0000276 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.62

Signal Word:	Danger	Class:	8,6.1
Precautionary Statements:	P280-P273-P301+P310-P305+P351+P338	UN#:	2923
Hazard Statements:	H301-H318-H401	Packing Group:	Ⅲ
GHS Pictogram:

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