2-Amino-8-methoxyquinazoline

Introduction

CAS No. :	708-15-6	MDL No. :	MFCD09999246
Formula :	C9H9N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HZZMAAQLRLRCAG-UHFFFAOYSA-N
M.W :	175.19	Pubchem ID :	16748215
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.11
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.43
TPSA :	61.03 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) :	-6.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.66
Log Po/w (XLOGP3) :	1.16
Log Po/w (WLOGP) :	1.23
Log Po/w (MLOGP) :	0.54
Log Po/w (SILICOS-IT) :	1.18
Consensus Log Po/w :	1.15

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.16
Solubility :	1.21 mg/ml ; 0.00692 mol/l
Class :	Soluble
Log S (Ali) :	-2.04
Solubility :	1.61 mg/ml ; 0.00919 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.09
Solubility :	0.141 mg/ml ; 0.000807 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.72

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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