3-Methylbenzo[b]thiophene-2-carbaldehyde

Introduction

CAS No. :	22053-74-3	MDL No. :	MFCD00052307
Formula :	C10H8OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DRZGHNXLEQHVHB-UHFFFAOYSA-N
M.W :	176.23	Pubchem ID :	519918
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.1
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.18
TPSA :	45.31 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) :	-5.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.85
Log Po/w (XLOGP3) :	3.1
Log Po/w (WLOGP) :	3.02
Log Po/w (MLOGP) :	2.11
Log Po/w (SILICOS-IT) :	4.25
Consensus Log Po/w :	2.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.37
Solubility :	0.0744 mg/ml ; 0.000422 mol/l
Class :	Soluble
Log S (Ali) :	-3.72
Solubility :	0.0336 mg/ml ; 0.000191 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.67
Solubility :	0.0372 mg/ml ; 0.000211 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.94

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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