6'-(Ethyl(isopentyl)amino)-3'-methyl-2'-(phenylamino)-3H-spiro[isobenzofuran-1,9'-xanthen]-3-one

Introduction

CAS No. :	70516-41-5	MDL No. :	MFCD11044531
Formula :	C34H34N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HUSIBQLZEMMTCQ-UHFFFAOYSA-N
M.W :	518.65	Pubchem ID :	112209
Synonyms :		Chemical Name :	6'-(Ethyl(isopentyl)amino)-3'-methyl-2'-(phenylamino)-3H-spiro[isobenzofuran-1,9'-xanthen]-3-one

Physicochemical Properties

Num. heavy atoms :	39
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.26
Num. rotatable bonds :	7
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	157.45
TPSA :	50.8 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.03
Log Po/w (XLOGP3) :	8.22
Log Po/w (WLOGP) :	8.07
Log Po/w (MLOGP) :	5.35
Log Po/w (SILICOS-IT) :	7.14
Consensus Log Po/w :	6.76

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-8.23
Solubility :	0.00000307 mg/ml ; 0.0000000059 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.15
Solubility :	0.000000369 mg/ml ; 0.0000000007 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-11.85
Solubility :	0.0000000007 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.25

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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