tert-Butyl 4-(((trifluoromethyl)sulfonyl)oxy)-5,6-dihydropyridine-1(2H)-carboxylate

Introduction

CAS No. :	138647-49-1	MDL No. :	MFCD09997858
Formula :	C11H16F3NO5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WUBVEMGCQRSBBT-UHFFFAOYSA-N
M.W :	331.31	Pubchem ID :	10991161
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.73
Num. rotatable bonds :	6
Num. H-bond acceptors :	8.0
Num. H-bond donors :	0.0
Molar Refractivity :	71.17
TPSA :	81.29 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.88
Log Po/w (XLOGP3) :	2.27
Log Po/w (WLOGP) :	4.34
Log Po/w (MLOGP) :	1.26
Log Po/w (SILICOS-IT) :	0.65
Consensus Log Po/w :	2.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.93
Solubility :	0.391 mg/ml ; 0.00118 mol/l
Class :	Soluble
Log S (Ali) :	-3.61
Solubility :	0.0806 mg/ml ; 0.000243 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.78
Solubility :	5.5 mg/ml ; 0.0166 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.69

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P270-P271-P280-P301+P330+P331-P302+P352-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P403+P233-P405-P501	UN#:	1760
Hazard Statements:	H302-H312-H332-H335-H314	Packing Group:	Ⅱ
GHS Pictogram:

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