2-Amino-6-bromoquinazolin-4-ol

Introduction

CAS No. :	130148-53-7	MDL No. :	MFCD16250251
Formula :	C8H6BrN3O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BDPCBRSHZVHPKX-UHFFFAOYSA-N
M.W :	240.06	Pubchem ID :	135743578
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	54.47
TPSA :	71.77 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.11
Log Po/w (XLOGP3) :	1.29
Log Po/w (WLOGP) :	1.28
Log Po/w (MLOGP) :	1.69
Log Po/w (SILICOS-IT) :	2.01
Consensus Log Po/w :	1.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.71
Solubility :	0.468 mg/ml ; 0.00195 mol/l
Class :	Soluble
Log S (Ali) :	-2.4
Solubility :	0.962 mg/ml ; 0.00401 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.73
Solubility :	0.0442 mg/ml ; 0.000184 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.8

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

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