(((R)-12-((S)-7,8-Difluoro-6,11-dihydrodibenzo[b,e]thiepin-11-yl)-6,8-dioxo-3,4,6,8,12,12a-hexahydro

Introduction

CAS No. :	1985606-14-1	MDL No. :	MFCD31619272
Formula :	C27H23F2N3O7S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RZVPBGBYGMDSBG-GGAORHGYSA-N
M.W :	571.55	Pubchem ID :	124081896
Synonyms :		Chemical Name :	(((R)-12-((S)-7,8-Difluoro-6,11-dihydrodibenzo[b,e]thiepin-11-yl)-6,8-dioxo-3,4,6,8,12,12a-hexahydro-1H-[1,4]oxazino[3,4-c]pyrido[2,1-f][1,2,4]triazin-7-yl)oxy)methyl methyl carbonate

Physicochemical Properties

Num. heavy atoms :	40
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.3
Num. rotatable bonds :	6
Num. H-bond acceptors :	9.0
Num. H-bond donors :	0.0
Molar Refractivity :	144.58
TPSA :	124.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.53
Log Po/w (XLOGP3) :	3.79
Log Po/w (WLOGP) :	2.99
Log Po/w (MLOGP) :	3.04
Log Po/w (SILICOS-IT) :	2.54
Consensus Log Po/w :	3.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.71
Solubility :	0.00112 mg/ml ; 0.00000196 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.11
Solubility :	0.000448 mg/ml ; 0.000000784 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.28
Solubility :	0.000299 mg/ml ; 0.000000524 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.23

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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