5-Bromo-2-methylquinazolin-4-ol

Introduction

CAS No. :	1823954-54-6	MDL No. :	N/A
Formula :	C9H7BrN2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ILRFUSPBOWEAQY-UHFFFAOYSA-N
M.W :	239.07	Pubchem ID :	135742293
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.11
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	54.23
TPSA :	46.01 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) :	-5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.17
Log Po/w (XLOGP3) :	2.61
Log Po/w (WLOGP) :	2.41
Log Po/w (MLOGP) :	2.1
Log Po/w (SILICOS-IT) :	2.56
Consensus Log Po/w :	2.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.54
Solubility :	0.0696 mg/ml ; 0.000291 mol/l
Class :	Soluble
Log S (Ali) :	-3.23
Solubility :	0.142 mg/ml ; 0.000595 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.0
Solubility :	0.024 mg/ml ; 0.0001 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.77

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

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