3-(4-(Diethylamino)-2-methylphenyl)-3-(1,2-dimethyl-1H-indol-3-yl)isobenzofuran-1(3H)-one

Introduction

CAS No. :	36499-49-7	MDL No. :	MFCD08276348
Formula :	C29H30N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LCGJEUAHECYSFW-UHFFFAOYSA-N
M.W :	438.56	Pubchem ID :	22174174
Synonyms :

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.28
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	135.13
TPSA :	34.47 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.08
Log Po/w (XLOGP3) :	6.23
Log Po/w (WLOGP) :	6.0
Log Po/w (MLOGP) :	4.78
Log Po/w (SILICOS-IT) :	6.33
Consensus Log Po/w :	5.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.62
Solubility :	0.000104 mg/ml ; 0.000000237 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.74
Solubility :	0.0000798 mg/ml ; 0.000000182 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.63
Solubility :	0.000000103 mg/ml ; 0.0000000002 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.92

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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