2-(Carboxyformamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid hydrochloride

Introduction

CAS No. :	243966-09-8	MDL No. :	MFCD09971132
Formula :	C10H11ClN2O5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LQGCAMWQDSYOAY-UHFFFAOYSA-N
M.W :	306.72	Pubchem ID :	56972185
Synonyms :		Chemical Name :	2-(Carboxyformamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid hydrochloride

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.3
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	4.0
Molar Refractivity :	73.67
TPSA :	143.97 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.89
Log Po/w (WLOGP) :	0.19
Log Po/w (MLOGP) :	-0.36
Log Po/w (SILICOS-IT) :	0.96
Consensus Log Po/w :	-0.02

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.11
Solubility :	23.7 mg/ml ; 0.0773 mol/l
Class :	Very soluble
Log S (Ali) :	-1.65
Solubility :	6.85 mg/ml ; 0.0223 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.3
Solubility :	15.5 mg/ml ; 0.0505 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.95

Signal Word:	Danger	Class:	9
Precautionary Statements:	P260-P264-P273-P301+P312-P305+P351+P338-P314	UN#:	3077
Hazard Statements:	H302-H319-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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