2449-05-0 Dibenzyl diazene-1,2-dicarboxylate

Introduction

CAS No. :	2449-05-0	MDL No. :	MFCD00016737
Formula :	C16H14N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	298.29	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.12
Num. rotatable bonds :	8
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	78.52
TPSA :	77.32 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.29
Log Po/w (XLOGP3) :	3.94
Log Po/w (WLOGP) :	3.81
Log Po/w (MLOGP) :	3.37
Log Po/w (SILICOS-IT) :	3.29
Consensus Log Po/w :	3.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.05
Solubility :	0.0268 mg/ml ; 0.0000897 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.26
Solubility :	0.00163 mg/ml ; 0.00000545 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.19
Solubility :	0.00193 mg/ml ; 0.00000647 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.79

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P210-P240-P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P370+P378-P403+P233-P501	UN#:	1325
Hazard Statements:	H228-H315-H319-H335	Packing Group:	Ⅲ
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