1,2,3,4,5,6-Hexahydrobenzo[b][1,5]diazocine

Introduction

CAS No. :	13481-83-9	MDL No. :	MFCD20665107
Formula :	C10H14N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HPUCAJGSVHDALO-UHFFFAOYSA-N
M.W :	162.23	Pubchem ID :	12836970
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	57.87
TPSA :	24.06 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.98
Log Po/w (XLOGP3) :	1.41
Log Po/w (WLOGP) :	0.49
Log Po/w (MLOGP) :	1.44
Log Po/w (SILICOS-IT) :	2.04
Consensus Log Po/w :	1.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.1
Solubility :	1.28 mg/ml ; 0.00787 mol/l
Class :	Soluble
Log S (Ali) :	-1.52
Solubility :	4.9 mg/ml ; 0.0302 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.6
Solubility :	0.0408 mg/ml ; 0.000252 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.45

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
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