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

Introduction

CAS No. :	29512-49-0	MDL No. :	MFCD00603523
Formula :	C31H28N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WQFYAGVHZYFXDO-UHFFFAOYSA-N
M.W :	476.57	Pubchem ID :	122402
Synonyms :		Chemical Name :	6'-(Diethylamino)-3'-methyl-2'-(phenylamino)-3H-spiro[isobenzofuran-1,9'-xanthen]-3-one

Physicochemical Properties

Num. heavy atoms :	36
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.19
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	143.03
TPSA :	50.8 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.36
Log Po/w (XLOGP3) :	6.9
Log Po/w (WLOGP) :	7.04
Log Po/w (MLOGP) :	4.8
Log Po/w (SILICOS-IT) :	6.1
Consensus Log Po/w :	5.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.31
Solubility :	0.0000236 mg/ml ; 0.0000000495 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.78
Solubility :	0.00000794 mg/ml ; 0.0000000167 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-11.06
Solubility :	0.0000000042 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.96

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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