Ethyl 4,5,6,7-tetrahydrobenzo[b]thiophene-2-carboxylate

Introduction

CAS No. :	19282-45-2	MDL No. :	MFCD06662278
Formula :	C11H14O2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BNSTWYGMSUJOFU-UHFFFAOYSA-N
M.W :	210.29	Pubchem ID :	12231497
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.55
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	57.84
TPSA :	54.54 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) :	-5.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.84
Log Po/w (XLOGP3) :	3.38
Log Po/w (WLOGP) :	2.8
Log Po/w (MLOGP) :	2.5
Log Po/w (SILICOS-IT) :	4.16
Consensus Log Po/w :	3.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.34
Solubility :	0.0962 mg/ml ; 0.000458 mol/l
Class :	Soluble
Log S (Ali) :	-4.2
Solubility :	0.0131 mg/ml ; 0.0000625 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.26
Solubility :	0.115 mg/ml ; 0.000546 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.85

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

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