Thiophene-2-carbaldehyde

Introduction

CAS No. :	98-03-3	MDL No. :	MFCD00005429
Formula :	C5H4OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CNUDBTRUORMMPA-UHFFFAOYSA-N
M.W :	112.15	Pubchem ID :	7364
Synonyms :		Chemical Name :	Thiophene-2-carbaldehyde

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	29.71
TPSA :	45.31 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) :	-6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.4
Log Po/w (XLOGP3) :	1.02
Log Po/w (WLOGP) :	1.56
Log Po/w (MLOGP) :	0.37
Log Po/w (SILICOS-IT) :	2.73
Consensus Log Po/w :	1.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.64
Solubility :	2.57 mg/ml ; 0.0229 mol/l
Class :	Very soluble
Log S (Ali) :	-1.56
Solubility :	3.08 mg/ml ; 0.0275 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.55
Solubility :	3.12 mg/ml ; 0.0279 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.59

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H227-H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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