2,6-Diaminonicotinonitrile

Introduction

CAS No. :	99761-27-0	MDL No. :	MFCD18261970
Formula :	C6H6N4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JOYHAQAJGKHSGV-UHFFFAOYSA-N
M.W :	134.14	Pubchem ID :	21888162
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	37.76
TPSA :	88.72 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) :	-6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.74
Log Po/w (XLOGP3) :	0.43
Log Po/w (WLOGP) :	0.13
Log Po/w (MLOGP) :	-0.61
Log Po/w (SILICOS-IT) :	-0.1
Consensus Log Po/w :	0.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.39
Solubility :	5.51 mg/ml ; 0.0411 mol/l
Class :	Very soluble
Log S (Ali) :	-1.86
Solubility :	1.85 mg/ml ; 0.0138 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.36
Solubility :	5.86 mg/ml ; 0.0437 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.86

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362	UN#:
Hazard Statements:	H315-H319	Packing Group:
GHS Pictogram:

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