4,4-Dimethyl-2-pentadecyloxazol-5(4H)-one

Introduction

CAS No. :	176665-09-1	MDL No. :	MFCD01075659
Formula :	C20H37NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ILGXDNNGIIKCHN-UHFFFAOYSA-N
M.W :	323.51	Pubchem ID :	4348758
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	14
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	104.47
TPSA :	38.66 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) :	-2.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.08
Log Po/w (XLOGP3) :	7.7
Log Po/w (WLOGP) :	5.82
Log Po/w (MLOGP) :	4.57
Log Po/w (SILICOS-IT) :	7.32
Consensus Log Po/w :	6.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.77
Solubility :	0.000546 mg/ml ; 0.00000169 mol/l
Class :	Moderately soluble
Log S (Ali) :	-8.35
Solubility :	0.00000143 mg/ml ; 0.0000000044 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.17
Solubility :	0.000022 mg/ml ; 0.0000000681 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.23

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

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