4-Chloro-6-methoxy-2-methylquinazoline

Introduction

CAS No. :	60395-90-6	MDL No. :	MFCD12024901
Formula :	C10H9ClN2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YOQQPWWCYHJCGV-UHFFFAOYSA-N
M.W :	208.64	Pubchem ID :	12277602
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.01
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) :	-5.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.61
Log Po/w (XLOGP3) :	2.87
Log Po/w (WLOGP) :	2.6
Log Po/w (MLOGP) :	1.84
Log Po/w (SILICOS-IT) :	3.0
Consensus Log Po/w :	2.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.4
Solubility :	0.0823 mg/ml ; 0.000394 mol/l
Class :	Soluble
Log S (Ali) :	-3.26
Solubility :	0.113 mg/ml ; 0.000544 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.46
Solubility :	0.00715 mg/ml ; 0.0000343 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.65

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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