2,4-Dichloro-6,7-dimethoxyquinazoline

Introduction

CAS No. :	27631-29-4	MDL No. :	MFCD00051733
Formula :	C10H8Cl2N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DGHKCBSVAZXEPP-UHFFFAOYSA-N
M.W :	259.09	Pubchem ID :	520327
Synonyms :		Chemical Name :	2,4-Dichloro-6,7-dimethoxyquinazoline

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.2
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	62.54
TPSA :	44.24 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) :	-5.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.75
Log Po/w (XLOGP3) :	3.41
Log Po/w (WLOGP) :	2.95
Log Po/w (MLOGP) :	1.54
Log Po/w (SILICOS-IT) :	3.17
Consensus Log Po/w :	2.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.93
Solubility :	0.0308 mg/ml ; 0.000119 mol/l
Class :	Soluble
Log S (Ali) :	-4.02
Solubility :	0.0248 mg/ml ; 0.0000958 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.82
Solubility :	0.00393 mg/ml ; 0.0000152 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.94

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

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