2-((tert-Butoxycarbonyl)amino)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylic acid

Introduction

CAS No. :	1240361-06-1	MDL No. :	MFCD19441940
Formula :	C14H19NO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CEVUYHUWKGOINS-UHFFFAOYSA-N
M.W :	297.37	Pubchem ID :	57366752
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.57
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	78.96
TPSA :	103.87 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) :	-5.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.7
Log Po/w (XLOGP3) :	3.81
Log Po/w (WLOGP) :	3.48
Log Po/w (MLOGP) :	2.15
Log Po/w (SILICOS-IT) :	3.26
Consensus Log Po/w :	3.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.94
Solubility :	0.0342 mg/ml ; 0.000115 mol/l
Class :	Soluble
Log S (Ali) :	-5.69
Solubility :	0.000613 mg/ml ; 0.00000206 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.09
Solubility :	0.241 mg/ml ; 0.000811 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.46

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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