N-(3-Ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine hydrochloride

Introduction

CAS No. :	183319-69-9	MDL No. :	MFCD07781272
Formula :	C22H24ClN3O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GTTBEUCJPZQMDZ-UHFFFAOYSA-N
M.W :	429.90	Pubchem ID :	176871
Synonyms :	CP-358774 hydrochloride;NSC 718781 hydrochloride;OSI-774;NSC 718781;CP 358,774;Erlotinib (hydrochloride);Erlotinib HCl;OSI-774 hydrochloride	Chemical Name :	N-(3-Ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine hydrochloride

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.27
Num. rotatable bonds :	10
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	117.25
TPSA :	74.73 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.11
Log Po/w (WLOGP) :	0.6
Log Po/w (MLOGP) :	1.83
Log Po/w (SILICOS-IT) :	4.06
Consensus Log Po/w :	2.12

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-4.83
Solubility :	0.00637 mg/ml ; 0.0000148 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.39
Solubility :	0.00177 mg/ml ; 0.00000412 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.26
Solubility :	0.0000235 mg/ml ; 0.0000000546 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.27

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P273-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335-H412	Packing Group:	N/A
GHS Pictogram:

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