4-(tert-Butyl)-N-(2-methyl-3-(4-methyl-6-((4-(morpholine-4-carbonyl)phenyl)amino)-5-oxo-4,5-dihydrop

Introduction

CAS No. :	910232-84-7	MDL No. :	MFCD18782602
Formula :	C34H37N5O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JIFCFQDXHMUPGP-UHFFFAOYSA-N
M.W :	579.69	Pubchem ID :	24857323
Synonyms :		Chemical Name :	4-(tert-Butyl)-N-(2-methyl-3-(4-methyl-6-((4-(morpholine-4-carbonyl)phenyl)amino)-5-oxo-4,5-dihydropyrazin-2-yl)phenyl)benzamide

Physicochemical Properties

Num. heavy atoms :	43
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.29
Num. rotatable bonds :	9
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	173.59
TPSA :	105.56 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 :	No
Log Kp (skin permeation) :	-6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.63
Log Po/w (XLOGP3) :	4.44
Log Po/w (WLOGP) :	4.95
Log Po/w (MLOGP) :	2.99
Log Po/w (SILICOS-IT) :	5.24
Consensus Log Po/w :	4.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.05
Solubility :	0.000516 mg/ml ; 0.000000891 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.38
Solubility :	0.000244 mg/ml ; 0.000000421 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.18
Solubility :	0.0000000382 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.52

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

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