tert-Butyl methylsulfonylcarbamate

Introduction

CAS No. :	147751-16-4	MDL No. :	MFCD13194912
Formula :	C6H13NO4S	Boiling Point :	No data available
Linear Structure Formula :	CH3SO2NHCO2C4H9	InChI Key :	GAIZFMKSOHADOV-UHFFFAOYSA-N
M.W :	195.24	Pubchem ID :	10081367
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.43
TPSA :	80.85 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) :	-7.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.34
Log Po/w (XLOGP3) :	0.5
Log Po/w (WLOGP) :	1.55
Log Po/w (MLOGP) :	-0.27
Log Po/w (SILICOS-IT) :	-0.76
Consensus Log Po/w :	0.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.1
Solubility :	15.5 mg/ml ; 0.0792 mol/l
Class :	Very soluble
Log S (Ali) :	-1.77
Solubility :	3.33 mg/ml ; 0.0171 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.15
Solubility :	13.9 mg/ml ; 0.0711 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.37

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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