N,N-Diethylthiophene-3-carboxamide

Introduction

CAS No. :	73540-75-7	MDL No. :	MFCD11742083
Formula :	C9H13NOS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DMGZZYONMSPHOF-UHFFFAOYSA-N
M.W :	183.27	Pubchem ID :	11389776
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.44
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.83
TPSA :	48.55 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.37
Log Po/w (XLOGP3) :	1.28
Log Po/w (WLOGP) :	2.23
Log Po/w (MLOGP) :	1.5
Log Po/w (SILICOS-IT) :	2.59
Consensus Log Po/w :	1.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.83
Solubility :	2.73 mg/ml ; 0.0149 mol/l
Class :	Very soluble
Log S (Ali) :	-1.9
Solubility :	2.31 mg/ml ; 0.0126 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.54
Solubility :	0.533 mg/ml ; 0.00291 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.14

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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