1158098-73-7 2-Methyl-N-(oxetan-3-ylidene)propane-2-sulfinamide

Introduction

CAS No. :	1158098-73-7	MDL No. :	MFCD14702522
Formula :	C7H13NO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VKUZMNXQGKBLHN-UHFFFAOYSA-N
M.W :	175.25	Pubchem ID :	46839995
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.73
TPSA :	57.87 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) :	-7.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.73
Log Po/w (XLOGP3) :	0.35
Log Po/w (WLOGP) :	1.79
Log Po/w (MLOGP) :	0.25
Log Po/w (SILICOS-IT) :	0.99
Consensus Log Po/w :	1.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.02
Solubility :	16.9 mg/ml ; 0.0966 mol/l
Class :	Very soluble
Log S (Ali) :	-1.13
Solubility :	13.0 mg/ml ; 0.0742 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.71
Solubility :	3.42 mg/ml ; 0.0195 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.69

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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