6-Methyl-1'-(2-(5-methyl-2-phenyloxazol-4-yl)ethyl)spiro[benzo[d][1,3]oxazine-4,4'-piperidin]-2(1H)-

Introduction

CAS No. :	300816-15-3	MDL No. :	MFCD09038564
Formula :	C25H27N3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ODNICNWASXKNNQ-UHFFFAOYSA-N
M.W :	417.50	Pubchem ID :	9953769
Synonyms :		Chemical Name :	6-Methyl-1'-(2-(5-methyl-2-phenyloxazol-4-yl)ethyl)spiro[benzo[d][1,3]oxazine-4,4'-piperidin]-2(1H)-one

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.36
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	126.55
TPSA :	67.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.08
Log Po/w (XLOGP3) :	4.29
Log Po/w (WLOGP) :	3.99
Log Po/w (MLOGP) :	3.06
Log Po/w (SILICOS-IT) :	4.75
Consensus Log Po/w :	4.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.27
Solubility :	0.00223 mg/ml ; 0.00000533 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.42
Solubility :	0.00158 mg/ml ; 0.00000378 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.43
Solubility :	0.00000155 mg/ml ; 0.0000000037 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.87

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

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