(7R,7aR,14R,14aS)-Dodecahydro-2H,6H-7,14-methanodipyrido[1,2-a:1',2'-e][1,5]diazocine

Introduction

CAS No. :	492-08-0	MDL No. :	MFCD00869353
Formula :	C15H26N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SLRCCWJSBJZJBV-TUVASFSCSA-N
M.W :	234.38	Pubchem ID :	7014
Synonyms :		Chemical Name :	(7R,7aR,14R,14aS)-Dodecahydro-2H,6H-7,14-methanodipyrido[1,2-a:1',2'-e][1,5]diazocine

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	79.38
TPSA :	6.48 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.08
Log Po/w (XLOGP3) :	2.54
Log Po/w (WLOGP) :	1.58
Log Po/w (MLOGP) :	2.88
Log Po/w (SILICOS-IT) :	1.69
Consensus Log Po/w :	2.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.89
Solubility :	0.3 mg/ml ; 0.00128 mol/l
Class :	Soluble
Log S (Ali) :	-2.32
Solubility :	1.11 mg/ml ; 0.00475 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.79
Solubility :	3.76 mg/ml ; 0.016 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.29

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P501-P270-P264-P280-P337+P313-P301+P312+P330	UN#:	N/A
Hazard Statements:	H302-H315-H319	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine