(2S,3S)-3-Hydroxy-2-(4-methoxyphenyl)-2,3-dihydrobenzo[b][1,4]thiazepin-4(5H)-one

Introduction

CAS No. :	42399-49-5	MDL No. :	MFCD01321316
Formula :	C16H15NO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LHBHZALHFIQJGJ-CABCVRRESA-N
M.W :	301.36	Pubchem ID :	2733673
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	86.4
TPSA :	87.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.87
Log Po/w (XLOGP3) :	2.55
Log Po/w (WLOGP) :	1.74
Log Po/w (MLOGP) :	2.01
Log Po/w (SILICOS-IT) :	1.91
Consensus Log Po/w :	2.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.62
Solubility :	0.0731 mg/ml ; 0.000241 mol/l
Class :	Soluble
Log S (Ali) :	-4.02
Solubility :	0.0287 mg/ml ; 0.0000945 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.18
Solubility :	0.02 mg/ml ; 0.0000661 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.93

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

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