7,8,9,10-Tetrahydro-6H-6,10-methanoazepino[4,5-g]quinoxaline (2R,3R)-2,3-dihydroxysuccinate

Introduction

CAS No. :	375815-87-5	MDL No. :	MFCD08460603
Formula :	C17H19N3O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	361.35	Pubchem ID :	-
Synonyms :	CP 526555-18;Varenicline (tartrate)	Chemical Name :	7,8,9,10-Tetrahydro-6H-6,10-methanoazepino[4,5-g]quinoxaline (2R,3R)-2,3-dihydroxysuccinate

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.41
Num. rotatable bonds :	3
Num. H-bond acceptors :	9.0
Num. H-bond donors :	5.0
Molar Refractivity :	93.59
TPSA :	152.87 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-10.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.91
Log Po/w (XLOGP3) :	-3.38
Log Po/w (WLOGP) :	-0.7
Log Po/w (MLOGP) :	-0.93
Log Po/w (SILICOS-IT) :	2.43
Consensus Log Po/w :	-0.33

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	-0.04
Solubility :	331.0 mg/ml ; 0.917 mol/l
Class :	Very soluble
Log S (Ali) :	0.75
Solubility :	2010.0 mg/ml ; 5.57 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-4.31
Solubility :	0.0179 mg/ml ; 0.0000494 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.66

Signal Word:	Danger	Class:	9
Precautionary Statements:	P201-P264-P280-P301+P330+P331-P312	UN#:	3077
Hazard Statements:	H302-H361-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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