1-(2-Chloro-4-((6,7-dimethoxyquinazolin-4-yl)oxy)phenyl)-3-propylurea

Introduction

CAS No. :	286370-15-8	MDL No. :	MFCD14155620
Formula :	C20H21ClN4O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VPBYZLCHOKSGRX-UHFFFAOYSA-N
M.W :	416.86	Pubchem ID :	9549295
Synonyms :		Chemical Name :	1-(2-Chloro-4-((6,7-dimethoxyquinazolin-4-yl)oxy)phenyl)-3-propylurea

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.25
Num. rotatable bonds :	9
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	111.17
TPSA :	94.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.51
Log Po/w (XLOGP3) :	3.87
Log Po/w (WLOGP) :	4.43
Log Po/w (MLOGP) :	2.63
Log Po/w (SILICOS-IT) :	3.32
Consensus Log Po/w :	3.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.68
Solubility :	0.00877 mg/ml ; 0.000021 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.55
Solubility :	0.00116 mg/ml ; 0.00000279 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.61
Solubility :	0.0000102 mg/ml ; 0.0000000244 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.17

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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