4-Methyl-3-(2-((2-morpholinoethyl)amino)quinazolin-6-yl)-N-(3-(trifluoromethyl)phenyl)benzamide

Introduction

CAS No. :	882663-88-9	MDL No. :	MFCD09970318
Formula :	C29H28F3N5O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DVRSTRMZTAPMKO-UHFFFAOYSA-N
M.W :	535.56	Pubchem ID :	16086114
Synonyms :		Chemical Name :	4-Methyl-3-(2-((2-morpholinoethyl)amino)quinazolin-6-yl)-N-(3-(trifluoromethyl)phenyl)benzamide

Physicochemical Properties

Num. heavy atoms :	39
Num. arom. heavy atoms :	22
Fraction Csp3 :	0.28
Num. rotatable bonds :	9
Num. H-bond acceptors :	8.0
Num. H-bond donors :	2.0
Molar Refractivity :	148.28
TPSA :	79.38 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) :	-5.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.45
Log Po/w (XLOGP3) :	5.23
Log Po/w (WLOGP) :	6.01
Log Po/w (MLOGP) :	3.53
Log Po/w (SILICOS-IT) :	5.57
Consensus Log Po/w :	4.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.28
Solubility :	0.000282 mg/ml ; 0.000000526 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.65
Solubility :	0.000121 mg/ml ; 0.000000226 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.46
Solubility :	0.0000000184 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.59

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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