Methyl 2-(chloromethyl)oxazole-4-carboxylate

Introduction

CAS No. :	208465-72-9	MDL No. :	MFCD06660133
Formula :	C6H6ClNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CMUKPCIZFMTLKD-UHFFFAOYSA-N
M.W :	175.57	Pubchem ID :	2763199
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	37.54
TPSA :	52.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.81
Log Po/w (XLOGP3) :	0.95
Log Po/w (WLOGP) :	1.05
Log Po/w (MLOGP) :	-0.07
Log Po/w (SILICOS-IT) :	1.61
Consensus Log Po/w :	1.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.67
Solubility :	3.79 mg/ml ; 0.0216 mol/l
Class :	Very soluble
Log S (Ali) :	-1.64
Solubility :	4.06 mg/ml ; 0.0231 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.33
Solubility :	0.816 mg/ml ; 0.00465 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.57

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P270-P271-P280-P303+P361+P353-P304+P340-P305+P351+P338-P310-P330-P331-P363-P403+P233-P501	UN#:	3261
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

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