6'-(Indolin-1-yl)-1,3,3-trimethylspiro[indoline-2,3'-naphtho[2,1-b][1,4]oxazine]

Introduction

CAS No. :	114747-44-3	MDL No. :	MFCD00329019
Formula :	C30H27N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PITZBBWQUBGWTD-UHFFFAOYSA-N
M.W :	445.55	Pubchem ID :	3104873
Synonyms :		Chemical Name :	6'-(Indolin-1-yl)-1,3,3-trimethylspiro[indoline-2,3'-naphtho[2,1-b][1,4]oxazine]

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	22
Fraction Csp3 :	0.23
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	150.14
TPSA :	28.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.33
Log Po/w (XLOGP3) :	6.78
Log Po/w (WLOGP) :	5.61
Log Po/w (MLOGP) :	5.06
Log Po/w (SILICOS-IT) :	5.88
Consensus Log Po/w :	5.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.29
Solubility :	0.000023 mg/ml ; 0.0000000517 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.18
Solubility :	0.0000297 mg/ml ; 0.0000000666 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.73
Solubility :	0.0000000835 mg/ml ; 0.0000000002 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.31

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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