130017-55-9 6-Amino-7-methoxyquinazolin-4(3H)-one

Introduction

CAS No. :	130017-55-9	MDL No. :	MFCD12175818
Formula :	C9H9N3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LDAFKKJLCAHBBB-UHFFFAOYSA-N
M.W :	191.19	Pubchem ID :	135743707
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.11
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	53.26
TPSA :	81.0 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) :	-7.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.15
Log Po/w (XLOGP3) :	0.0
Log Po/w (WLOGP) :	0.52
Log Po/w (MLOGP) :	0.3
Log Po/w (SILICOS-IT) :	1.31
Consensus Log Po/w :	0.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.49
Solubility :	6.22 mg/ml ; 0.0325 mol/l
Class :	Very soluble
Log S (Ali) :	-1.25
Solubility :	10.7 mg/ml ; 0.0559 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.01
Solubility :	0.188 mg/ml ; 0.000984 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P280-P302+P352-P305+P351+P338-P321-P332+P313-P337+P313-P362	UN#:
Hazard Statements:	H315-H319	Packing Group:
GHS Pictogram:

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