4,5,6,7-Tetrahydrothieno[3,2-c]pyridine-2-carboxylic acid hydrochloride

Introduction

CAS No. :	116118-99-1	MDL No. :	MFCD20489124
Formula :	C8H10ClNO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MWZDFPMMKQJYFB-UHFFFAOYSA-N
M.W :	219.69	Pubchem ID :	68643989
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.38
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	57.58
TPSA :	77.57 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.58
Log Po/w (WLOGP) :	1.36
Log Po/w (MLOGP) :	1.02
Log Po/w (SILICOS-IT) :	2.45
Consensus Log Po/w :	0.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.06
Solubility :	19.3 mg/ml ; 0.088 mol/l
Class :	Very soluble
Log S (Ali) :	-0.58
Solubility :	58.0 mg/ml ; 0.264 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.92
Solubility :	2.63 mg/ml ; 0.012 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.53

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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