24372-46-1 5-(Dimethylamino)thiophene-2-carbaldehyde

Introduction

CAS No. :	24372-46-1	MDL No. :	MFCD00708772
Formula :	C7H9NOS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RRQFJMCAGDOEPI-UHFFFAOYSA-N
M.W :	155.22	Pubchem ID :	3157939
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.29
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.91
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) :	-5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.79
Log Po/w (XLOGP3) :	1.85
Log Po/w (WLOGP) :	1.63
Log Po/w (MLOGP) :	0.44
Log Po/w (SILICOS-IT) :	2.18
Consensus Log Po/w :	1.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.21
Solubility :	0.966 mg/ml ; 0.00623 mol/l
Class :	Soluble
Log S (Ali) :	-2.49
Solubility :	0.502 mg/ml ; 0.00323 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.71
Solubility :	3.02 mg/ml ; 0.0195 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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