5-Chloro-1,3,3-trimethylspiro[indoline-2,3'-naphtho[2,1-b][1,4]oxazine]

Introduction

CAS No. :	27333-50-2	MDL No. :	MFCD00013319
Formula :	C22H19ClN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VODQUQTUKIYWSU-UHFFFAOYSA-N
M.W :	362.85	Pubchem ID :	2817364
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
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 :	114.92
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 :	No
Log Kp (skin permeation) :	-4.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.68
Log Po/w (XLOGP3) :	5.7
Log Po/w (WLOGP) :	4.95
Log Po/w (MLOGP) :	4.45
Log Po/w (SILICOS-IT) :	5.39
Consensus Log Po/w :	4.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.14
Solubility :	0.000265 mg/ml ; 0.000000731 mol/l
Class :	Poorly soluble
Log S (Ali) :	-5.99
Solubility :	0.000373 mg/ml ; 0.00000103 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.01
Solubility :	0.00000355 mg/ml ; 0.0000000098 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.57

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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