4-Chloro-6,7-diethoxyquinazoline

Introduction

CAS No. :	162363-46-4	MDL No. :	MFCD06657617
Formula :	C12H13ClN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HGMQPDNSSYTATF-UHFFFAOYSA-N
M.W :	252.70	Pubchem ID :	11687474
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.33
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	67.15
TPSA :	44.24 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.89
Log Po/w (XLOGP3) :	3.18
Log Po/w (WLOGP) :	3.08
Log Po/w (MLOGP) :	1.81
Log Po/w (SILICOS-IT) :	3.23
Consensus Log Po/w :	2.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.58
Solubility :	0.0662 mg/ml ; 0.000262 mol/l
Class :	Soluble
Log S (Ali) :	-3.78
Solubility :	0.0419 mg/ml ; 0.000166 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.01
Solubility :	0.00245 mg/ml ; 0.00000968 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.98

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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