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

Introduction

CAS No. :	89331-94-2	MDL No. :	MFCD00307579
Formula :	C35H36N2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XAAILNNJDMIMON-UHFFFAOYSA-N
M.W :	532.67	Pubchem ID :	3534526
Synonyms :		Chemical Name :	6'-(Dibutylamino)-3'-methyl-2'-(phenylamino)-3H-spiro[isobenzofuran-1,9'-xanthen]-3-one

Physicochemical Properties

Num. heavy atoms :	40
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.29
Num. rotatable bonds :	9
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	162.26
TPSA :	50.8 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.52
Log Po/w (XLOGP3) :	8.66
Log Po/w (WLOGP) :	8.6
Log Po/w (MLOGP) :	5.53
Log Po/w (SILICOS-IT) :	7.72
Consensus Log Po/w :	7.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-8.45
Solubility :	0.0000019 mg/ml ; 0.0000000036 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.6
Solubility :	0.000000132 mg/ml ; 0.0000000002 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-12.61
Solubility :	0.0000000001 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.37

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

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