5-(Chloromethyl)oxazole

Introduction

CAS No. :	172649-57-9	MDL No. :	MFCD07778417
Formula :	C4H4ClNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UJLHZLUVPVJDQI-UHFFFAOYSA-N
M.W :	117.53	Pubchem ID :	15290880
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) :	1.45
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 :	1.06

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 :	1.93

Signal Word:	Danger	Class:	8
Precautionary Statements:	P210-P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P330-P332+P313-P362-P370+P378-P403+P233-P403+P235-P405-P501	UN#:	3265
Hazard Statements:	H302-H315-H318-H335-H227	Packing Group:	Ⅲ
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine