2-(Chloromethyl)oxazole

Introduction

CAS No. :	185246-17-7	MDL No. :	MFCD04114926
Formula :	C4H4ClNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NAOPGVBLRHCPHI-UHFFFAOYSA-N
M.W :	117.53	Pubchem ID :	21957543
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 :	0.0
Molar Refractivity :	26.27
TPSA :	26.03 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) :	-6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.51
Log Po/w (XLOGP3) :	0.76
Log Po/w (WLOGP) :	1.26
Log Po/w (MLOGP) :	-0.06
Log Po/w (SILICOS-IT) :	1.88
Consensus Log Po/w :	1.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.51
Solubility :	3.63 mg/ml ; 0.0309 mol/l
Class :	Very soluble
Log S (Ali) :	-0.89
Solubility :	15.3 mg/ml ; 0.13 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.21
Solubility :	0.73 mg/ml ; 0.00621 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.06

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#:	1760
Hazard Statements:	H302-H335-H314	Packing Group:	Ⅱ
GHS Pictogram:

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