Diisopropyl hydrazine-1,2-dicarboxylate

Introduction

CAS No. :	19740-72-8	MDL No. :	MFCD19443326
Formula :	C8H16N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FBZULTVJWVCJQV-UHFFFAOYSA-N
M.W :	204.22	Pubchem ID :	88220
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	49.52
TPSA :	76.66 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.02
Log Po/w (XLOGP3) :	1.46
Log Po/w (WLOGP) :	1.17
Log Po/w (MLOGP) :	0.91
Log Po/w (SILICOS-IT) :	-0.56
Consensus Log Po/w :	1.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.56
Solubility :	5.57 mg/ml ; 0.0273 mol/l
Class :	Very soluble
Log S (Ali) :	-2.68
Solubility :	0.431 mg/ml ; 0.00211 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.01
Solubility :	19.8 mg/ml ; 0.0968 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.68

Signal Word:	Danger	Class:	6.1,4.1
Precautionary Statements:	P210-P240-P241-P264-P270-P280-P310-P330-P370+P378-P405-P501	UN#:	2930
Hazard Statements:	H301-H228	Packing Group:	Ⅱ
GHS Pictogram:

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