5-Methylbenzo[b]thiophene

Introduction

CAS No. :	14315-14-1	MDL No. :	MFCD00052509
Formula :	C9H8S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DOHZWDWNQFZIKH-UHFFFAOYSA-N
M.W :	148.22	Pubchem ID :	84346
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.11
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.79
TPSA :	28.24 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) :	-4.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.29
Log Po/w (XLOGP3) :	3.3
Log Po/w (WLOGP) :	3.21
Log Po/w (MLOGP) :	2.96
Log Po/w (SILICOS-IT) :	4.17
Consensus Log Po/w :	3.19

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.5
Solubility :	0.0464 mg/ml ; 0.000313 mol/l
Class :	Soluble
Log S (Ali) :	-3.57
Solubility :	0.04 mg/ml ; 0.00027 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.71
Solubility :	0.029 mg/ml ; 0.000195 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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