Ethyl 4,5,6,7-tetrahydrothiazolo[5,4-c]pyridine-2-carboxylate hydrochloride

Introduction

CAS No. :	1186663-33-1	MDL No. :	MFCD12828696
Formula :	C9H13ClN2O2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OLRBCGKGFYFCDL-UHFFFAOYSA-N
M.W :	248.73	Pubchem ID :	53393418
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.56
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	64.51
TPSA :	79.46 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) :	-6.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.78
Log Po/w (WLOGP) :	1.23
Log Po/w (MLOGP) :	0.47
Log Po/w (SILICOS-IT) :	2.73
Consensus Log Po/w :	1.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.55
Solubility :	0.697 mg/ml ; 0.0028 mol/l
Class :	Soluble
Log S (Ali) :	-3.07
Solubility :	0.213 mg/ml ; 0.000857 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.66
Solubility :	0.539 mg/ml ; 0.00217 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.94

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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