(S,E)-N-(4-((3-Chloro-4-fluorophenyl)amino)-7-((tetrahydrofuran-3-yl)oxy)quinazolin-6-yl)-4-(dimethy

Introduction

CAS No. :	850140-72-6	MDL No. :
Formula :	C24H25ClFN5O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ULXXDDBFHOBEHA-CWDCEQMOSA-N
M.W :	485.94	Pubchem ID :	10184653
Synonyms :	BIBW 2992	Chemical Name :	(S,E)-N-(4-((3-Chloro-4-fluorophenyl)amino)-7-((tetrahydrofuran-3-yl)oxy)quinazolin-6-yl)-4-(dimethylamino)but-2-enamide

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.29
Num. rotatable bonds :	9
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	129.9
TPSA :	88.61 Ų

Pharmacokinetics

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

Lipophilicity

Log Po/w (iLOGP) :	4.33
Log Po/w (XLOGP3) :	3.64
Log Po/w (WLOGP) :	4.62
Log Po/w (MLOGP) :	2.7
Log Po/w (SILICOS-IT) :	3.82
Consensus Log Po/w :	3.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.9
Solubility :	0.00611 mg/ml ; 0.0000126 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.19
Solubility :	0.00314 mg/ml ; 0.00000647 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.59
Solubility :	0.0000123 mg/ml ; 0.0000000254 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.08

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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