53987-60-3 1,3-Dibromoisoquinoline

Introduction

CAS No. :	53987-60-3	MDL No. :	MFCD00234474
Formula :	C9H5Br2N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JXDSEHLVLUASEI-UHFFFAOYSA-N
M.W :	286.95	Pubchem ID :	640976
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
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 :	57.14
TPSA :	12.89 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.49
Log Po/w (XLOGP3) :	4.15
Log Po/w (WLOGP) :	3.76
Log Po/w (MLOGP) :	3.26
Log Po/w (SILICOS-IT) :	3.79
Consensus Log Po/w :	3.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.85
Solubility :	0.00405 mg/ml ; 0.0000141 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.13
Solubility :	0.0214 mg/ml ; 0.0000744 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.4
Solubility :	0.00115 mg/ml ; 0.00000399 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.76

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

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