7-Methyl-1,5,7-triazabicyclo[4.4.0]dec-5-ene

Introduction

CAS No. :	84030-20-6	MDL No. :	MFCD00043004
Formula :	C8H15N3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OEBXWWBYZJNKRK-UHFFFAOYSA-N
M.W :	153.22	Pubchem ID :	123583
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.97
TPSA :	18.84 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-7.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.8
Log Po/w (XLOGP3) :	-0.09
Log Po/w (WLOGP) :	-0.76
Log Po/w (MLOGP) :	1.09
Log Po/w (SILICOS-IT) :	1.12
Consensus Log Po/w :	0.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.73
Solubility :	28.3 mg/ml ; 0.185 mol/l
Class :	Very soluble
Log S (Ali) :	0.15
Solubility :	215.0 mg/ml ; 1.4 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.9
Solubility :	19.5 mg/ml ; 0.127 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.95

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3267
Hazard Statements:	H314	Packing Group:	Ⅱ
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