Methyl 4-(di(1H-indol-3-yl)methyl)benzoate

Introduction

CAS No. :	151358-48-4	MDL No. :	MFCD31697720
Formula :	C25H20N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BBAOKSZCULLDIW-UHFFFAOYSA-N
M.W :	380.44	Pubchem ID :	15637614
Synonyms :		Chemical Name :	Methyl 4-(di(1H-indol-3-yl)methyl)benzoate

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.08
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	115.37
TPSA :	57.88 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) :	-4.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.93
Log Po/w (XLOGP3) :	5.4
Log Po/w (WLOGP) :	5.62
Log Po/w (MLOGP) :	3.84
Log Po/w (SILICOS-IT) :	6.18
Consensus Log Po/w :	4.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.88
Solubility :	0.000498 mg/ml ; 0.00000131 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.37
Solubility :	0.000162 mg/ml ; 0.000000426 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.27
Solubility :	0.000000206 mg/ml ; 0.0000000005 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.96

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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