155960-91-1 Ethyl 3,4-dihydro-4-oxoquinazoline-6-carboxylate

Introduction

CAS No. :	155960-91-1	MDL No. :	MFCD09839779
Formula :	C11H10N2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PLBXHLDCTMXWKA-UHFFFAOYSA-N
M.W :	218.21	Pubchem ID :	135742218
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.18
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	58.45
TPSA :	72.05 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) :	-6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.71
Log Po/w (XLOGP3) :	0.99
Log Po/w (WLOGP) :	1.1
Log Po/w (MLOGP) :	1.36
Log Po/w (SILICOS-IT) :	2.25
Consensus Log Po/w :	1.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.08
Solubility :	1.81 mg/ml ; 0.0083 mol/l
Class :	Soluble
Log S (Ali) :	-2.09
Solubility :	1.77 mg/ml ; 0.0081 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.72
Solubility :	0.0412 mg/ml ; 0.000189 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:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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