N-(3-(3-Cyclopropyl-5-((2-fluoro-4-iodophenyl)amino)-6,8-dimethyl-2,4,7-trioxo-3,4,6,7-tetrahydropyr

Introduction

CAS No. :	1187431-43-1	MDL No. :
Formula :	C28H29FIN5O5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OQUFJVRYDFIQBW-UHFFFAOYSA-N
M.W :	693.53	Pubchem ID :	50992434
Synonyms :	GSK-1120212 (DMSO solvate);JTP-74057 (DMSO solvate);Trametinib dimethyl sulfoxide;JTP-74057;GSK1120212;Trametinib DMSO solvate	Chemical Name :	N-(3-(3-Cyclopropyl-5-((2-fluoro-4-iodophenyl)amino)-6,8-dimethyl-2,4,7-trioxo-3,4,6,7-tetrahydropyrido[4,3-d]pyrimidin-1(2H)-yl)phenyl)acetamide dimethyl sulfoxide complex

Physicochemical Properties

Num. heavy atoms :	41
Num. arom. heavy atoms :	22
Fraction Csp3 :	0.29
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	169.59
TPSA :	143.41 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-8.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.45
Log Po/w (XLOGP3) :	2.82
Log Po/w (WLOGP) :	4.97
Log Po/w (MLOGP) :	3.76
Log Po/w (SILICOS-IT) :	3.95
Consensus Log Po/w :	3.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.92
Solubility :	0.000839 mg/ml ; 0.00000121 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.49
Solubility :	0.00225 mg/ml ; 0.00000324 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.96
Solubility :	0.00000769 mg/ml ; 0.0000000111 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.36

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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