2-(Benzylthio)-N,N-dimethylnicotinamide

Introduction

CAS No. :	112006-57-2	MDL No. :	MFCD08316155
Formula :	C15H16N2OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MPGOCEUHZWEFJX-UHFFFAOYSA-N
M.W :	272.37	Pubchem ID :	11086903
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.2
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	78.34
TPSA :	58.5 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.23
Log Po/w (XLOGP3) :	2.65
Log Po/w (WLOGP) :	2.92
Log Po/w (MLOGP) :	2.26
Log Po/w (SILICOS-IT) :	2.92
Consensus Log Po/w :	2.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.34
Solubility :	0.126 mg/ml ; 0.000462 mol/l
Class :	Soluble
Log S (Ali) :	-3.53
Solubility :	0.0805 mg/ml ; 0.000295 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.12
Solubility :	0.00208 mg/ml ; 0.00000764 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.5

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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