N,N-Dimethylpropanethioamide

Introduction

CAS No. :	5309-94-4	MDL No. :	MFCD32173638
Formula :	C5H11NS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SLWQSDNKUVNQBK-UHFFFAOYSA-N
M.W :	117.21	Pubchem ID :	12265057
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	36.84
TPSA :	35.33 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) :	-6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.01
Log Po/w (XLOGP3) :	0.79
Log Po/w (WLOGP) :	1.29
Log Po/w (MLOGP) :	1.01
Log Po/w (SILICOS-IT) :	1.36
Consensus Log Po/w :	1.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.93
Solubility :	13.7 mg/ml ; 0.117 mol/l
Class :	Very soluble
Log S (Ali) :	-1.11
Solubility :	9.04 mg/ml ; 0.0771 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.88
Solubility :	15.4 mg/ml ; 0.131 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.18

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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