7-((4-((3-Ethynylphenyl)amino)-7-methoxyquinazolin-6-yl)oxy)-N-hydroxyheptanamide

Introduction

CAS No. :	1012054-59-9	MDL No. :	MFCD15528940
Formula :	C24H26N4O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PLIVFNIUGLLCEK-UHFFFAOYSA-N
M.W :	434.49	Pubchem ID :	24756910
Synonyms :		Chemical Name :	7-((4-((3-Ethynylphenyl)amino)-7-methoxyquinazolin-6-yl)oxy)-N-hydroxyheptanamide

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.29
Num. rotatable bonds :	12
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	122.57
TPSA :	105.6 Ų

Pharmacokinetics

GI absorption :	High
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) :	-6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.82
Log Po/w (XLOGP3) :	3.98
Log Po/w (WLOGP) :	4.28
Log Po/w (MLOGP) :	2.67
Log Po/w (SILICOS-IT) :	3.96
Consensus Log Po/w :	3.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.62
Solubility :	0.0104 mg/ml ; 0.000024 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.9
Solubility :	0.000548 mg/ml ; 0.00000126 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.59
Solubility :	0.0000111 mg/ml ; 0.0000000255 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.39

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:

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