1,6-Dibromoisoquinolin-3-amine

Introduction

CAS No. :	925672-85-1	MDL No. :	MFCD09999214
Formula :	C9H6Br2N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QWCRSSNILAZCCN-UHFFFAOYSA-N
M.W :	301.97	Pubchem ID :	16049917
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	61.55
TPSA :	38.91 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) :	-5.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.21
Log Po/w (XLOGP3) :	3.47
Log Po/w (WLOGP) :	3.35
Log Po/w (MLOGP) :	3.0
Log Po/w (SILICOS-IT) :	3.04
Consensus Log Po/w :	3.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.47
Solubility :	0.0103 mg/ml ; 0.0000341 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.97
Solubility :	0.0324 mg/ml ; 0.000107 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.03
Solubility :	0.00279 mg/ml ; 0.00000925 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.08

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

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