7-Methoxy-2,3,4,5-tetrahydrobenzo[f][1,4]thiazepine

Introduction

CAS No. :	145903-31-7	MDL No. :	MFCD11112160
Formula :	C10H13NOS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VXSSDKLUAZVADY-UHFFFAOYSA-N
M.W :	195.28	Pubchem ID :	11805628
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	59.03
TPSA :	46.56 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.36
Log Po/w (XLOGP3) :	1.55
Log Po/w (WLOGP) :	1.36
Log Po/w (MLOGP) :	1.71
Log Po/w (SILICOS-IT) :	2.61
Consensus Log Po/w :	1.92

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.3
Solubility :	0.972 mg/ml ; 0.00498 mol/l
Class :	Soluble
Log S (Ali) :	-2.14
Solubility :	1.42 mg/ml ; 0.00729 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.52
Solubility :	0.0588 mg/ml ; 0.000301 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.35

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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