183322-18-1|4-Chloro-6,7-bis(2-methoxyethoxy)quinazoline

Introduction

CAS No. :	183322-18-1	MDL No. :	MFCD09751265
Formula :	C14H17ClN2O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZPJLDMNVDPGZIU-UHFFFAOYSA-N
M.W :	312.75	Pubchem ID :	11289942
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.43
Num. rotatable bonds :	8
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	78.93
TPSA :	62.7 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.5
Log Po/w (XLOGP3) :	2.15
Log Po/w (WLOGP) :	2.33
Log Po/w (MLOGP) :	0.42
Log Po/w (SILICOS-IT) :	3.08
Consensus Log Po/w :	2.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.96
Solubility :	0.345 mg/ml ; 0.0011 mol/l
Class :	Soluble
Log S (Ali) :	-3.1
Solubility :	0.249 mg/ml ; 0.000796 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.28
Solubility :	0.00163 mg/ml ; 0.00000521 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.44

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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