6-Bromoquinazoline-4-carboxylic acid

Introduction

CAS No. :	769916-07-6	MDL No. :	MFCD11518956
Formula :	C9H5BrN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KTYXRDCYHWITRG-UHFFFAOYSA-N
M.W :	253.05	Pubchem ID :	22032171
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	54.2
TPSA :	63.08 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) :	-6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.65
Log Po/w (XLOGP3) :	2.09
Log Po/w (WLOGP) :	2.09
Log Po/w (MLOGP) :	1.31
Log Po/w (SILICOS-IT) :	1.96
Consensus Log Po/w :	1.82

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.19
Solubility :	0.164 mg/ml ; 0.000648 mol/l
Class :	Soluble
Log S (Ali) :	-3.04
Solubility :	0.228 mg/ml ; 0.000902 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.56
Solubility :	0.0699 mg/ml ; 0.000276 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.5

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

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