5-Amino-2-methyloxazole-4-carbonitrile

Introduction

CAS No. :	5098-16-8	MDL No. :	MFCD02685652
Formula :	C5H5N3O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OVIXKBXQNCJGDG-UHFFFAOYSA-N
M.W :	123.11	Pubchem ID :	281137
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.2
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	30.59
TPSA :	75.84 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) :	-6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.2
Log Po/w (XLOGP3) :	0.99
Log Po/w (WLOGP) :	0.44
Log Po/w (MLOGP) :	-1.21
Log Po/w (SILICOS-IT) :	0.52
Consensus Log Po/w :	0.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.64
Solubility :	2.83 mg/ml ; 0.023 mol/l
Class :	Very soluble
Log S (Ali) :	-2.17
Solubility :	0.83 mg/ml ; 0.00674 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.31
Solubility :	6.06 mg/ml ; 0.0492 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.47

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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