1,3,3-Trimethyl-6'-morpholinospiro[indoline-2,3'-naphtho[2,1-b][1,4]oxazine]

Introduction

CAS No. :	114747-48-7	MDL No. :	MFCD00329492
Formula :	C26H27N3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VBGVMVBBKHCPIQ-UHFFFAOYSA-N
M.W :	413.51	Pubchem ID :	4366681
Synonyms :

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.35
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	135.64
TPSA :	37.3 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) :	-5.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.78
Log Po/w (XLOGP3) :	4.82
Log Po/w (WLOGP) :	3.75
Log Po/w (MLOGP) :	3.39
Log Po/w (SILICOS-IT) :	4.63
Consensus Log Po/w :	4.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.76
Solubility :	0.000725 mg/ml ; 0.00000175 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.34
Solubility :	0.00191 mg/ml ; 0.00000461 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.54
Solubility :	0.000012 mg/ml ; 0.0000000289 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.13

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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