7-Methoxy-4-oxo-3,4-dihydroquinazolin-6-yl acetate

Introduction

CAS No. :	179688-53-0	MDL No. :	MFCD09833010
Formula :	C11H10N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SOLQIFINSOHAQD-UHFFFAOYSA-N
M.W :	234.21	Pubchem ID :	135681960
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.18
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.35
TPSA :	81.28 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.44
Log Po/w (XLOGP3) :	0.43
Log Po/w (WLOGP) :	0.86
Log Po/w (MLOGP) :	0.81
Log Po/w (SILICOS-IT) :	1.92
Consensus Log Po/w :	1.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.8
Solubility :	3.71 mg/ml ; 0.0158 mol/l
Class :	Very soluble
Log S (Ali) :	-1.7
Solubility :	4.63 mg/ml ; 0.0198 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.45
Solubility :	0.0837 mg/ml ; 0.000357 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.03

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

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