N-(3-(5-(2-Aminopyrimidin-4-yl)-2-(tert-butyl)thiazol-4-yl)-2-fluorophenyl)-2,6-difluorobenzenesulfo

Introduction

CAS No. :	1195768-06-9	MDL No. :	MFCD20922872
Formula :	C24H24F3N5O5S3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YKGMKSIHIVVYKY-UHFFFAOYSA-N
M.W :	615.67	Pubchem ID :	44516822
Synonyms :	GSK2118436 Mesylate;GSK 2118436B;Dabrafenib (mesylate)	Chemical Name :	N-(3-(5-(2-Aminopyrimidin-4-yl)-2-(tert-butyl)thiazol-4-yl)-2-fluorophenyl)-2,6-difluorobenzenesulfonamide methanesulfonate

Physicochemical Properties

Num. heavy atoms :	40
Num. arom. heavy atoms :	23
Fraction Csp3 :	0.21
Num. rotatable bonds :	6
Num. H-bond acceptors :	11.0
Num. H-bond donors :	3.0
Molar Refractivity :	146.69
TPSA :	210.23 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.7
Log Po/w (XLOGP3) :	3.89
Log Po/w (WLOGP) :	8.11
Log Po/w (MLOGP) :	2.3
Log Po/w (SILICOS-IT) :	5.51
Consensus Log Po/w :	4.5

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	2.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.14
Solubility :	0.000449 mg/ml ; 0.000000729 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.0
Solubility :	0.00000612 mg/ml ; 0.0000000099 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.57
Solubility :	0.000000167 mg/ml ; 0.0000000003 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.42

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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