Ethyl 4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxylate

Introduction

CAS No. :	1080026-94-3	MDL No. :	MFCD10566074
Formula :	C10H13NO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HLYOOHYZCZJODO-UHFFFAOYSA-N
M.W :	211.28	Pubchem ID :	45480492
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	59.75
TPSA :	66.57 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.43
Log Po/w (XLOGP3) :	1.59
Log Po/w (WLOGP) :	1.04
Log Po/w (MLOGP) :	1.33
Log Po/w (SILICOS-IT) :	3.24
Consensus Log Po/w :	1.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.22
Solubility :	1.28 mg/ml ; 0.00605 mol/l
Class :	Soluble
Log S (Ali) :	-2.6
Solubility :	0.532 mg/ml ; 0.00252 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.04
Solubility :	0.194 mg/ml ; 0.00092 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.73

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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