2,4-Dichloro-6-ethoxyquinazoline

Introduction

CAS No. :	2206320-30-9	MDL No. :	MFCD31416911
Formula :	C10H8Cl2N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ODRZIWBFXCPMNI-UHFFFAOYSA-N
M.W :	243.08	Pubchem ID :	133062559
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.2
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	60.86
TPSA :	35.01 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.8
Log Po/w (XLOGP3) :	3.8
Log Po/w (WLOGP) :	3.34
Log Po/w (MLOGP) :	2.39
Log Po/w (SILICOS-IT) :	3.5
Consensus Log Po/w :	3.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.1
Solubility :	0.0192 mg/ml ; 0.000079 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.23
Solubility :	0.0143 mg/ml ; 0.0000589 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.1
Solubility :	0.00194 mg/ml ; 0.00000796 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.73

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

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