Ethyl 6-Boc-2-amino-4,7-dihydro-5H-thieno[2,3-c]pyridine-3-carboxylate

Introduction

CAS No. :	193537-14-3	MDL No. :	MFCD05664039
Formula :	C15H22N2O4S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XSXVOVXVHBSSSN-UHFFFAOYSA-N
M.W :	326.41	Pubchem ID :	2794740
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.6
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	89.99
TPSA :	110.1 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) :	-6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.4
Log Po/w (XLOGP3) :	2.78
Log Po/w (WLOGP) :	2.28
Log Po/w (MLOGP) :	1.59
Log Po/w (SILICOS-IT) :	2.74
Consensus Log Po/w :	2.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.39
Solubility :	0.134 mg/ml ; 0.00041 mol/l
Class :	Soluble
Log S (Ali) :	-4.75
Solubility :	0.00583 mg/ml ; 0.0000179 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.83
Solubility :	0.482 mg/ml ; 0.00148 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.42

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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