2-Aminoacetonitrile hemisulfate

Introduction

CAS No. :	5466-22-8	MDL No. :	MFCD01941514
Formula :	C4H10N4O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	210.21	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	0
Num. H-bond acceptors :	8.0
Num. H-bond donors :	4.0
Molar Refractivity :	42.59
TPSA :	182.6 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-11.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-1.08
Log Po/w (XLOGP3) :	-5.96
Log Po/w (WLOGP) :	-0.63
Log Po/w (MLOGP) :	-3.55
Log Po/w (SILICOS-IT) :	-0.75
Consensus Log Po/w :	-2.4

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	2.61
Solubility :	85900.0 mg/ml ; 409.0 mol/l
Class :	Highly soluble
Log S (Ali) :	2.8
Solubility :	132000.0 mg/ml ; 629.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.18
Solubility :	315.0 mg/ml ; 1.5 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.6

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P270-P280-P301+P310+P330-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P405-P501	UN#:	2811
Hazard Statements:	H301-H315-H319	Packing Group:	Ⅲ
GHS Pictogram:

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