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

Introduction

CAS No. :	1053656-51-1	MDL No. :	MFCD11109462
Formula :	C14H20N2O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZCUHIQJCEMMTLK-UHFFFAOYSA-N
M.W :	312.39	Pubchem ID :	45489909
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.64
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	83.38
TPSA :	96.97 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.49
Log Po/w (XLOGP3) :	2.3
Log Po/w (WLOGP) :	2.08
Log Po/w (MLOGP) :	1.07
Log Po/w (SILICOS-IT) :	2.89
Consensus Log Po/w :	2.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.01
Solubility :	0.308 mg/ml ; 0.000986 mol/l
Class :	Soluble
Log S (Ali) :	-3.97
Solubility :	0.0331 mg/ml ; 0.000106 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.83
Solubility :	0.467 mg/ml ; 0.0015 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.47

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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