trans-4-(3-Chloro-2-fluorophenoxy)-1-((6-(thiazol-2-ylamino)pyridin-2-yl)methyl)cyclohexane-1-carbox

Introduction

CAS No. :	1010085-13-8	MDL No. :	MFCD22124479
Formula :	C22H21ClFN3O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LCVIRAZGMYMNNT-UHFFFAOYSA-N
M.W :	461.94	Pubchem ID :	24748204
Synonyms :	VX-689	Chemical Name :	trans-4-(3-Chloro-2-fluorophenoxy)-1-((6-(thiazol-2-ylamino)pyridin-2-yl)methyl)cyclohexane-1-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.32
Num. rotatable bonds :	7
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	118.45
TPSA :	112.58 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-5.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.86
Log Po/w (XLOGP3) :	5.41
Log Po/w (WLOGP) :	6.13
Log Po/w (MLOGP) :	3.14
Log Po/w (SILICOS-IT) :	5.41
Consensus Log Po/w :	4.59

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-6.06
Solubility :	0.000406 mg/ml ; 0.000000879 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.53
Solubility :	0.0000137 mg/ml ; 0.0000000296 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.71
Solubility :	0.00000901 mg/ml ; 0.0000000195 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.01

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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