5-(4-((3-Chloro-4-((3-fluorobenzyl)oxy)phenyl)amino)quinazolin-6-yl)furan-2-carbaldehyde

Introduction

CAS No. :	231278-84-5	MDL No. :	MFCD10565688
Formula :	C26H17ClFN3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XQPZOUAAXRXPAM-UHFFFAOYSA-N
M.W :	473.88	Pubchem ID :	11181296
Synonyms :

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	27
Fraction Csp3 :	0.04
Num. rotatable bonds :	7
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	128.12
TPSA :	77.25 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.66
Log Po/w (XLOGP3) :	6.13
Log Po/w (WLOGP) :	7.09
Log Po/w (MLOGP) :	3.7
Log Po/w (SILICOS-IT) :	6.27
Consensus Log Po/w :	5.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.77
Solubility :	0.0000813 mg/ml ; 0.000000172 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.53
Solubility :	0.0000138 mg/ml ; 0.0000000292 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.98
Solubility :	0.0000000049 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.44

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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