(1R,5S)-1,2,3,4,5,6-Hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one

Introduction

CAS No. :	485-35-8	MDL No. :	MFCD00136048
Formula :	C11H14N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	190.24	Pubchem ID :	-
Synonyms :	Cytisine;Sophorine;Sophorin;NSC 407282;HSDB 3560;Citizin;Baptitoxin;Tsitafat;Laburnin;Cytiton;Baptitoxine	Chemical Name :	(1R,5S)-1,2,3,4,5,6-Hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.55
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	58.65
TPSA :	34.03 Ų

Pharmacokinetics

GI absorption :	High
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) :	-7.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.87
Log Po/w (XLOGP3) :	0.18
Log Po/w (WLOGP) :	0.17
Log Po/w (MLOGP) :	1.3
Log Po/w (SILICOS-IT) :	1.28
Consensus Log Po/w :	0.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.45
Solubility :	6.75 mg/ml ; 0.0355 mol/l
Class :	Very soluble
Log S (Ali) :	-0.45
Solubility :	67.1 mg/ml ; 0.353 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.36
Solubility :	0.83 mg/ml ; 0.00437 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.54

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501	UN#:	1544
Hazard Statements:	H301-H311-H331	Packing Group:	Ⅲ
GHS Pictogram:

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