7556-87-8 5-Methoxyquinazoline

Introduction

CAS No. :	7556-87-8	MDL No. :	MFCD17215767
Formula :	C9H8N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ACCVTKJXKFSAAH-UHFFFAOYSA-N
M.W :	160.17	Pubchem ID :	21766671
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.11
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.03
TPSA :	35.01 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) :	-6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.96
Log Po/w (XLOGP3) :	1.51
Log Po/w (WLOGP) :	1.64
Log Po/w (MLOGP) :	0.71
Log Po/w (SILICOS-IT) :	1.93
Consensus Log Po/w :	1.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.34
Solubility :	0.741 mg/ml ; 0.00462 mol/l
Class :	Soluble
Log S (Ali) :	-1.85
Solubility :	2.25 mg/ml ; 0.014 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.44
Solubility :	0.0576 mg/ml ; 0.00036 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.25

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H320-H335	Packing Group:
GHS Pictogram:

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