Diaminomaleonitrile

Introduction

CAS No. :	1187-42-4	MDL No. :	MFCD00001870
Formula :	C4H4N4	Boiling Point :	-
Linear Structure Formula :	NCC(NH2)C(NH2)CN	InChI Key :	DPZSNGJNFHWQDC-ARJAWSKDSA-N
M.W :	108.10	Pubchem ID :	2723951
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	25.78
TPSA :	99.62 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) :	-7.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.03
Log Po/w (XLOGP3) :	-1.0
Log Po/w (WLOGP) :	-0.84
Log Po/w (MLOGP) :	-2.26
Log Po/w (SILICOS-IT) :	-1.65
Consensus Log Po/w :	-1.16

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.12
Solubility :	142.0 mg/ml ; 1.32 mol/l
Class :	Highly soluble
Log S (Ali) :	-0.61
Solubility :	26.8 mg/ml ; 0.248 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.64
Solubility :	473.0 mg/ml ; 4.38 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.8

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P280-P301+P310-P311	UN#:	3439
Hazard Statements:	H301-H311-H331	Packing Group:	Ⅲ
GHS Pictogram:

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