2-Methylpropane-2-sulfinamide

Introduction

CAS No. :	146374-27-8	MDL No. :	MFCD01863616
Formula :	C4H11NOS	Boiling Point :	-
Linear Structure Formula :	(CH3)3CSONH2	InChI Key :	-
M.W :	121.20	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	32.36
TPSA :	62.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.09
Log Po/w (XLOGP3) :	0.03
Log Po/w (WLOGP) :	1.27
Log Po/w (MLOGP) :	0.49
Log Po/w (SILICOS-IT) :	-1.04
Consensus Log Po/w :	0.37

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.54
Solubility :	34.6 mg/ml ; 0.286 mol/l
Class :	Very soluble
Log S (Ali) :	-0.89
Solubility :	15.6 mg/ml ; 0.129 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.7
Solubility :	24.1 mg/ml ; 0.199 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.64

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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