27333-47-7 1,3,3-Trimethylspiro[indoline-2,3'-naphtho[2,1-b][1,4]oxazine]

Introduction

CAS No. :	27333-47-7	MDL No. :	MFCD00013318
Formula :	C7H11NO	Boiling Point :	No data available
Linear Structure Formula :	[(C6H4C(CH3)2CN(CH3))(HCNC10H6O)]	InChI Key :	CQTRKDFIQFOAQV-UHFFFAOYSA-N
M.W :	328.41	Pubchem ID :	594662
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.23
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	109.91
TPSA :	24.83 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.31
Log Po/w (XLOGP3) :	5.07
Log Po/w (WLOGP) :	4.3
Log Po/w (MLOGP) :	3.97
Log Po/w (SILICOS-IT) :	4.76
Consensus Log Po/w :	4.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.54
Solubility :	0.000939 mg/ml ; 0.00000286 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.33
Solubility :	0.00152 mg/ml ; 0.00000464 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.42
Solubility :	0.0000126 mg/ml ; 0.0000000383 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.61

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

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