9-Hydroxy-3,4-dihydrobenzo[4,5]thieno[2,3-f][1,4]thiazepin-5(2H)-one

Introduction

CAS No. :	1233533-04-4	MDL No. :	MFCD18086915
Formula :	C11H9NO2S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DHUAGGSHTKPOHU-UHFFFAOYSA-N
M.W :	251.32	Pubchem ID :	45258277
Synonyms :		Chemical Name :	9-Hydroxy-3,4-dihydrobenzo[4,5]thieno[2,3-f][1,4]thiazepin-5(2H)-one

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.18
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	70.37
TPSA :	102.87 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.69
Log Po/w (XLOGP3) :	2.48
Log Po/w (WLOGP) :	2.06
Log Po/w (MLOGP) :	1.8
Log Po/w (SILICOS-IT) :	3.46
Consensus Log Po/w :	2.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.38
Solubility :	0.106 mg/ml ; 0.00042 mol/l
Class :	Soluble
Log S (Ali) :	-4.28
Solubility :	0.013 mg/ml ; 0.0000519 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.65
Solubility :	0.0557 mg/ml ; 0.000222 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.75

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338-P304+P340-P405-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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