1,3,3-Trimethyl-6'-(piperidin-1-yl)spiro[indoline-2,3'-naphtho[2,1-b][1,4]oxazine]

Introduction

CAS No. :	114747-45-4	MDL No. :	MFCD00329486
Formula :	C27H29N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YAWJWXXKKHOMQT-UHFFFAOYSA-N
M.W :	411.54	Pubchem ID :	5125966
Synonyms :		Chemical Name :	1,3,3-Trimethyl-6'-(piperidin-1-yl)spiro[indoline-2,3'-naphtho[2,1-b][1,4]oxazine]

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.37
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	139.36
TPSA :	28.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.09
Log Po/w (XLOGP3) :	6.04
Log Po/w (WLOGP) :	4.91
Log Po/w (MLOGP) :	4.42
Log Po/w (SILICOS-IT) :	5.28
Consensus Log Po/w :	4.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.51
Solubility :	0.000126 mg/ml ; 0.000000307 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.41
Solubility :	0.000161 mg/ml ; 0.000000391 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.08
Solubility :	0.00000343 mg/ml ; 0.0000000083 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.19

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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