tert-Butyl 2-formyl-6,7-dihydrothiazolo[5,4-c]pyridine-5(4H)-carboxylate

Introduction

CAS No. :	365996-10-7	MDL No. :	MFCD15071456
Formula :	C12H16N2O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LFDDAPVYLFAUEY-UHFFFAOYSA-N
M.W :	268.33	Pubchem ID :	45489911
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.58
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	72.68
TPSA :	87.74 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.4
Log Po/w (XLOGP3) :	1.54
Log Po/w (WLOGP) :	1.72
Log Po/w (MLOGP) :	0.27
Log Po/w (SILICOS-IT) :	2.73
Consensus Log Po/w :	1.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.42
Solubility :	1.03 mg/ml ; 0.00384 mol/l
Class :	Soluble
Log S (Ali) :	-2.99
Solubility :	0.273 mg/ml ; 0.00102 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.31
Solubility :	1.31 mg/ml ; 0.0049 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.02

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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