(2-Methyloxazol-4-yl)methanamine

Introduction

CAS No. :	1065073-45-1	MDL No. :	MFCD09909579
Formula :	C5H8N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZFKWYIYSYDLCCG-UHFFFAOYSA-N
M.W :	112.13	Pubchem ID :	44119606
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.4
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	29.14
TPSA :	52.05 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) :	-7.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.43
Log Po/w (XLOGP3) :	-0.37
Log Po/w (WLOGP) :	0.29
Log Po/w (MLOGP) :	-0.94
Log Po/w (SILICOS-IT) :	0.86
Consensus Log Po/w :	0.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.7
Solubility :	22.4 mg/ml ; 0.2 mol/l
Class :	Very soluble
Log S (Ali) :	-0.26
Solubility :	61.6 mg/ml ; 0.549 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.61
Solubility :	2.74 mg/ml ; 0.0244 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.2

Signal Word:	Danger	Class:	8
Precautionary Statements:	P210-P264-P280-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P363-P370+P378-P403+P235-P405-P501	UN#:	2735
Hazard Statements:	H227-H314	Packing Group:	Ⅲ
GHS Pictogram:

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