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

Introduction

CAS No. :	1992989-11-3	MDL No. :	MFCD27991978
Formula :	C9H12ClNO2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XTFUQNZBEFAKHW-UHFFFAOYSA-N
M.W :	233.72	Pubchem ID :	69774820
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.44
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	61.91
TPSA :	66.57 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.03
Log Po/w (WLOGP) :	1.45
Log Po/w (MLOGP) :	1.33
Log Po/w (SILICOS-IT) :	2.91
Consensus Log Po/w :	1.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.7
Solubility :	0.466 mg/ml ; 0.00199 mol/l
Class :	Soluble
Log S (Ali) :	-3.06
Solubility :	0.206 mg/ml ; 0.00088 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.63
Solubility :	0.549 mg/ml ; 0.00235 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.68

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

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