3-(2-Cyanopropan-2-yl)-N-(3-((7-methoxyquinazolin-4-yl)amino)-4-methylphenyl)benzamide

Introduction

CAS No. :	942507-42-8	MDL No. :	MFCD31812677
Formula :	C27H25N5O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NGWQZRWVYYFTHC-UHFFFAOYSA-N
M.W :	451.52	Pubchem ID :	16202218
Synonyms :		Chemical Name :	3-(2-Cyanopropan-2-yl)-N-(3-((7-methoxyquinazolin-4-yl)amino)-4-methylphenyl)benzamide

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	22
Fraction Csp3 :	0.19
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	133.77
TPSA :	99.93 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) :	-5.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.83
Log Po/w (XLOGP3) :	5.17
Log Po/w (WLOGP) :	5.55
Log Po/w (MLOGP) :	3.05
Log Po/w (SILICOS-IT) :	4.79
Consensus Log Po/w :	4.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.91
Solubility :	0.000551 mg/ml ; 0.00000122 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.01
Solubility :	0.0000437 mg/ml ; 0.0000000967 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.71
Solubility :	0.0000000876 mg/ml ; 0.0000000002 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 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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