3-Bromoquinolin-6-amine

Introduction

CAS No. :	7101-96-4	MDL No. :	MFCD07757603
Formula :	C9H7BrN2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XOXNGIYWQRRRPW-UHFFFAOYSA-N
M.W :	223.07	Pubchem ID :	5200266
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 :	1.0
Molar Refractivity :	53.85
TPSA :	38.91 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) :	-5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.88
Log Po/w (XLOGP3) :	2.35
Log Po/w (WLOGP) :	2.59
Log Po/w (MLOGP) :	1.9
Log Po/w (SILICOS-IT) :	2.4
Consensus Log Po/w :	2.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.32
Solubility :	0.107 mg/ml ; 0.000478 mol/l
Class :	Soluble
Log S (Ali) :	-2.81
Solubility :	0.348 mg/ml ; 0.00156 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.2
Solubility :	0.014 mg/ml ; 0.000063 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.49

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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