(S)-2-(4-(4-((6-Aminopyridin-3-yl)sulfonyl)-2-(prop-1-yn-1-yl)piperazin-1-yl)phenyl)-1,1,1,3,3,3-hex

Introduction

CAS No. :	1361224-53-4	MDL No. :	MFCD28386194
Formula :	C21H20F6N4O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SIFKNECWLVONIH-INIZCTEOSA-N
M.W :	522.46	Pubchem ID :	73053709
Synonyms :		Chemical Name :	(S)-2-(4-(4-((6-Aminopyridin-3-yl)sulfonyl)-2-(prop-1-yn-1-yl)piperazin-1-yl)phenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.38
Num. rotatable bonds :	6
Num. H-bond acceptors :	11.0
Num. H-bond donors :	2.0
Molar Refractivity :	121.3
TPSA :	108.14 Ų

Pharmacokinetics

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

Lipophilicity

Log Po/w (iLOGP) :	2.46
Log Po/w (XLOGP3) :	3.1
Log Po/w (WLOGP) :	5.7
Log Po/w (MLOGP) :	1.95
Log Po/w (SILICOS-IT) :	2.12
Consensus Log Po/w :	3.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.89
Solubility :	0.00673 mg/ml ; 0.0000129 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.04
Solubility :	0.00478 mg/ml ; 0.00000914 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.17
Solubility :	0.00352 mg/ml ; 0.00000673 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.08

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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