Methyl-oxazol-2-yl-amine

Introduction

CAS No. :	99170-93-1	MDL No. :	MFCD08704761
Formula :	C4H6N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YWXMEOHQQJWIOZ-UHFFFAOYSA-N
M.W :	98.10	Pubchem ID :	20299862
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	25.81
TPSA :	38.06 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.32
Log Po/w (XLOGP3) :	0.66
Log Po/w (WLOGP) :	0.53
Log Po/w (MLOGP) :	-0.68
Log Po/w (SILICOS-IT) :	0.59
Consensus Log Po/w :	0.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.33
Solubility :	4.62 mg/ml ; 0.0471 mol/l
Class :	Very soluble
Log S (Ali) :	-1.04
Solubility :	9.04 mg/ml ; 0.0922 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.59
Solubility :	2.49 mg/ml ; 0.0254 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.11

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P270-P271-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P403+P233-P405-P501	UN#:	3259
Hazard Statements:	H302-H314-H335	Packing Group:	Ⅱ
GHS Pictogram:

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