Diisopropyl diazene-1,2-dicarboxylate

Introduction

CAS No. :	2446-83-5	MDL No. :	MFCD00008875
Formula :	C8H14N2O4	Boiling Point :	-
Linear Structure Formula :	(CH3)2CHO2CNNCO2CH(CH3)2	InChI Key :	-
M.W :	202.21	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.77
TPSA :	77.32 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) :	-5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.9
Log Po/w (XLOGP3) :	2.55
Log Po/w (WLOGP) :	2.53
Log Po/w (MLOGP) :	1.63
Log Po/w (SILICOS-IT) :	1.19
Consensus Log Po/w :	2.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.3
Solubility :	1.0 mg/ml ; 0.00496 mol/l
Class :	Soluble
Log S (Ali) :	-3.82
Solubility :	0.0305 mg/ml ; 0.000151 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.01
Solubility :	19.9 mg/ml ; 0.0984 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.85

Signal Word:	Danger	Class:	9
Precautionary Statements:	P201-P202-P260-P264-P271-P273-P280-P302+P352-P304+P340+P312-P305+P351+P338-P308+P313-P332+P313-P337+P313-P362-P391-P403+P233-P405-P501	UN#:	3082
Hazard Statements:	H315-H319-H335-H350-H373-H401-H410	Packing Group:	Ⅲ
GHS Pictogram:

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