21256-18-8 3-(4,5-Diphenyloxazol-2-yl)propanoic acid

Introduction

CAS No. :	21256-18-8	MDL No. :	MFCD00215977
Formula :	C18H15NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OFPXSFXSNFPTHF-UHFFFAOYSA-N
M.W :	293.32	Pubchem ID :	4614
Synonyms :	Oxaprozinum;Wy21743;Oxaprozin, Oxaprozinum, DL-8280, DR-3355, Hoe-280, ORF-28489, Ru-43280, Tarivid;NSC 310839	Chemical Name :	3-(4,5-Diphenyloxazol-2-yl)propanoic acid

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.11
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	83.73
TPSA :	63.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.48
Log Po/w (XLOGP3) :	4.19
Log Po/w (WLOGP) :	4.03
Log Po/w (MLOGP) :	2.22
Log Po/w (SILICOS-IT) :	4.08
Consensus Log Po/w :	3.4

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-4.54
Solubility :	0.00846 mg/ml ; 0.0000288 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.23
Solubility :	0.00173 mg/ml ; 0.0000059 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.45
Solubility :	0.000105 mg/ml ; 0.000000356 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.24

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302+H312+H332	Packing Group:	N/A
GHS Pictogram:

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