5,6-Dihydro-4H-benzo[b]thieno[2,3-d]azepine-2-carboxylic acid

Introduction

CAS No. :	153894-33-8	MDL No. :	MFCD18252314
Formula :	C13H11NO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SNJYGABQLZJUSJ-UHFFFAOYSA-N
M.W :	245.30	Pubchem ID :	14956972
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.15
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	71.81
TPSA :	77.57 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.7
Log Po/w (XLOGP3) :	3.14
Log Po/w (WLOGP) :	2.51
Log Po/w (MLOGP) :	2.18
Log Po/w (SILICOS-IT) :	3.52
Consensus Log Po/w :	2.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.75
Solubility :	0.0434 mg/ml ; 0.000177 mol/l
Class :	Soluble
Log S (Ali) :	-4.44
Solubility :	0.00894 mg/ml ; 0.0000364 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.17
Solubility :	0.0167 mg/ml ; 0.0000682 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.97

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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