6,7-Dimethoxy-N-(2-methyl-4-phenoxyphenyl)quinazolin-4-amine hydrochloride

Introduction

CAS No. :	2002381-31-7	MDL No. :
Formula :	C23H22ClN3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LIXKSHWZJNNZHG-UHFFFAOYSA-N
M.W :	423.89	Pubchem ID :	122177134
Synonyms :	APS-2-79 (hydrochloride);APS-2-79 HCl	Chemical Name :	6,7-Dimethoxy-N-(2-methyl-4-phenoxyphenyl)quinazolin-4-amine hydrochloride

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	22
Fraction Csp3 :	0.13
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	120.51
TPSA :	65.5 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	6.05
Log Po/w (WLOGP) :	6.29
Log Po/w (MLOGP) :	3.23
Log Po/w (SILICOS-IT) :	4.31
Consensus Log Po/w :	3.98

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.43
Solubility :	0.000159 mg/ml ; 0.000000375 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.2
Solubility :	0.0000265 mg/ml ; 0.0000000624 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.73
Solubility :	0.000000791 mg/ml ; 0.0000000019 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.11

Signal Word:	Danger	Class:	9
Precautionary Statements:	P201-P264-P280-P301+P330+P331-P312	UN#:	3077
Hazard Statements:	H302-H361-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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