2288710-39-2 6-(2-(Methylsulfonyl)pyrimidin-5-yl)-N-(prop-2-yn-1-yl)hex-5-ynamide

Introduction

CAS No. :	2288710-39-2	MDL No. :	MFCD31715256
Formula :	C14H15N3O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FKIHFRQICWENFS-UHFFFAOYSA-N
M.W :	305.35	Pubchem ID :	133080771
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	77.87
TPSA :	97.4 Ų

Pharmacokinetics

GI absorption :	High
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) :	-8.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.4
Log Po/w (XLOGP3) :	0.15
Log Po/w (WLOGP) :	1.39
Log Po/w (MLOGP) :	0.38
Log Po/w (SILICOS-IT) :	1.84
Consensus Log Po/w :	1.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.64
Solubility :	6.95 mg/ml ; 0.0227 mol/l
Class :	Very soluble
Log S (Ali) :	-1.75
Solubility :	5.4 mg/ml ; 0.0177 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.74
Solubility :	0.056 mg/ml ; 0.000183 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.61

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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