Ethyl 5-(3-chlorophenyl)oxazole-2-carboxylate

Introduction

CAS No. :	400715-69-7	MDL No. :	MFCD27952698
Formula :	C12H10ClNO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VAKMSXIMRSCPQU-UHFFFAOYSA-N
M.W :	251.67	Pubchem ID :	22350710
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.17
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	63.04
TPSA :	52.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.85
Log Po/w (XLOGP3) :	3.18
Log Po/w (WLOGP) :	3.17
Log Po/w (MLOGP) :	1.74
Log Po/w (SILICOS-IT) :	3.25
Consensus Log Po/w :	2.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.62
Solubility :	0.0606 mg/ml ; 0.000241 mol/l
Class :	Soluble
Log S (Ali) :	-3.95
Solubility :	0.0282 mg/ml ; 0.000112 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.86
Solubility :	0.00349 mg/ml ; 0.0000139 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.81

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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