(6R,6aR,13R,13aS)-2,3,4,6,6a,7,8,9,10,12,13,13a-Dodecahydro-1H-6,13-methanodipyrido[1,2-a:3',2'-e]az

Introduction

CAS No. :	56293-29-9	MDL No. :
Formula :	C15H24N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	232.36	Pubchem ID :	-
Synonyms :		Chemical Name :	(6R,6aR,13R,13aS)-2,3,4,6,6a,7,8,9,10,12,13,13a-Dodecahydro-1H-6,13-methanodipyrido[1,2-a:3',2'-e]azocine

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.87
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	78.82
TPSA :	15.27 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) :	-6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.01
Log Po/w (XLOGP3) :	1.59
Log Po/w (WLOGP) :	1.41
Log Po/w (MLOGP) :	2.74
Log Po/w (SILICOS-IT) :	1.84
Consensus Log Po/w :	2.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.28
Solubility :	1.21 mg/ml ; 0.00522 mol/l
Class :	Soluble
Log S (Ali) :	-1.52
Solubility :	6.99 mg/ml ; 0.0301 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.26
Solubility :	1.27 mg/ml ; 0.00548 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.45

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

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