1-(4-((4-((3,4-Dichloro-2-fluorophenyl)amino)-7-methoxyquinazolin-6-yl)oxy)piperidin-1-yl)prop-2-en-

Introduction

CAS No. :	1092364-38-9	MDL No. :	MFCD28044290
Formula :	C23H21Cl2FN4O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LPFWVDIFUFFKJU-UHFFFAOYSA-N
M.W :	491.34	Pubchem ID :	25127713
Synonyms :	HM781-36B;NOV120101	Chemical Name :	1-(4-((4-((3,4-Dichloro-2-fluorophenyl)amino)-7-methoxyquinazolin-6-yl)oxy)piperidin-1-yl)prop-2-en-1-one

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.26
Num. rotatable bonds :	7
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	130.12
TPSA :	76.58 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 :	No
Log Kp (skin permeation) :	-5.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.12
Log Po/w (XLOGP3) :	5.36
Log Po/w (WLOGP) :	5.42
Log Po/w (MLOGP) :	3.76
Log Po/w (SILICOS-IT) :	4.85
Consensus Log Po/w :	4.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.16
Solubility :	0.00034 mg/ml ; 0.000000692 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.72
Solubility :	0.0000933 mg/ml ; 0.00000019 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.0
Solubility :	0.00000495 mg/ml ; 0.0000000101 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.3

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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