5-Methylthiophene-2-carbaldehyde

Introduction

CAS No. :	13679-70-4	MDL No. :	MFCD00005434
Formula :	C6H6OS	Boiling Point :	-
Linear Structure Formula :	CHOC4H2SCH3	InChI Key :	VAUMDUIUEPIGHM-UHFFFAOYSA-N
M.W :	126.18	Pubchem ID :	61663
Synonyms :		Chemical Name :	5-Methylthiophene-2-carbaldehyde

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	34.67
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) :	-5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.5
Log Po/w (XLOGP3) :	1.8
Log Po/w (WLOGP) :	1.87
Log Po/w (MLOGP) :	0.75
Log Po/w (SILICOS-IT) :	3.11
Consensus Log Po/w :	1.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.15
Solubility :	0.888 mg/ml ; 0.00703 mol/l
Class :	Soluble
Log S (Ali) :	-2.37
Solubility :	0.538 mg/ml ; 0.00426 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.96
Solubility :	1.38 mg/ml ; 0.011 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.8

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

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