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

Introduction

CAS No. :	1254955-21-9	MDL No. :	MFCD30342454
Formula :	C24H25ClFN5O3.xHCl	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SMMBTCSQQRTBBX-KHNHNNODSA-N
M.W :	522.40 (monohydrochloride basis)	Pubchem ID :	49805823
Synonyms :

Physicochemical Properties

Num. heavy atoms :	35
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 :	136.86
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) :	-6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.44
Log Po/w (WLOGP) :	5.42
Log Po/w (MLOGP) :	2.91
Log Po/w (SILICOS-IT) :	3.82
Consensus Log Po/w :	3.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.62
Solubility :	0.00125 mg/ml ; 0.0000024 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.02
Solubility :	0.0005 mg/ml ; 0.000000956 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.59
Solubility :	0.0000133 mg/ml ; 0.0000000254 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.16

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine