(4-(4-Amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl)(2,3-dihydrobenzo[b][1,4]dioxin-2-yl)methano

Introduction

CAS No. :	77883-43-3	MDL No. :	MFCD00216023
Formula :	C24H29N5O8S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VJECBOKJABCYMF-UHFFFAOYSA-N
M.W :	547.58	Pubchem ID :	62978
Synonyms :	UK 33274 mesylate;Doxazosin (mesylate);UK 33274-27	Chemical Name :	(4-(4-Amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl)(2,3-dihydrobenzo[b][1,4]dioxin-2-yl)methanone methanesulfonate

Physicochemical Properties

Num. heavy atoms :	38
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.38
Num. rotatable bonds :	5
Num. H-bond acceptors :	10.0
Num. H-bond donors :	2.0
Molar Refractivity :	146.04
TPSA :	175.02 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.54
Log Po/w (XLOGP3) :	2.41
Log Po/w (WLOGP) :	1.55
Log Po/w (MLOGP) :	0.13
Log Po/w (SILICOS-IT) :	1.36
Consensus Log Po/w :	1.6

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-4.73
Solubility :	0.0101 mg/ml ; 0.0000184 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.73
Solubility :	0.00103 mg/ml ; 0.00000187 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.15
Solubility :	0.00389 mg/ml ; 0.00000711 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.41

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P260-P273-P314-P391-P501	UN#:	2811
Hazard Statements:	H372-H411	Packing Group:	Ⅲ
GHS Pictogram:

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