52200-22-3|3-(Dimethylamino)-2-(thiophene-2-carbonyl)acrylonitrile

Introduction

CAS No. :	52200-22-3	MDL No. :	MFCD00120337
Formula :	C10H10N2OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	206.26	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.2
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.91
TPSA :	72.34 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.06
Log Po/w (XLOGP3) :	1.91
Log Po/w (WLOGP) :	1.9
Log Po/w (MLOGP) :	0.07
Log Po/w (SILICOS-IT) :	2.17
Consensus Log Po/w :	1.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.39
Solubility :	0.843 mg/ml ; 0.00409 mol/l
Class :	Soluble
Log S (Ali) :	-3.05
Solubility :	0.183 mg/ml ; 0.000886 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.91
Solubility :	2.55 mg/ml ; 0.0124 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.81

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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