[2,2':5',2''-Terthiophene]-5-carbaldehyde

Introduction

CAS No. :	7342-41-8	MDL No. :	MFCD00115181
Formula :	C13H8OS3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PMPDDPJYARBNGV-UHFFFAOYSA-N
M.W :	276.40	Pubchem ID :	454742
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	76.33
TPSA :	101.79 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.87
Log Po/w (XLOGP3) :	4.15
Log Po/w (WLOGP) :	5.02
Log Po/w (MLOGP) :	2.49
Log Po/w (SILICOS-IT) :	7.22
Consensus Log Po/w :	4.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.62
Solubility :	0.00658 mg/ml ; 0.0000238 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.0
Solubility :	0.000279 mg/ml ; 0.00000101 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.19
Solubility :	0.0018 mg/ml ; 0.00000652 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.93

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

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