2-Aminoprop-1-ene-1,1,3-tricarbonitrile

Introduction

CAS No. :	868-54-2	MDL No. :	MFCD00001851
Formula :	C6H4N4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BNHGNFYPZNDLAF-UHFFFAOYSA-N
M.W :	132.12	Pubchem ID :	13356
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	32.44
TPSA :	97.39 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) :	-7.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.46
Log Po/w (XLOGP3) :	-0.13
Log Po/w (WLOGP) :	0.16
Log Po/w (MLOGP) :	-1.56
Log Po/w (SILICOS-IT) :	-0.57
Consensus Log Po/w :	-0.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.51
Solubility :	40.7 mg/ml ; 0.308 mol/l
Class :	Very soluble
Log S (Ali) :	-1.46
Solubility :	4.57 mg/ml ; 0.0346 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.24
Solubility :	76.2 mg/ml ; 0.577 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.56

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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