Ethyl 3-(2-(tert-butylamino)-1-(N-(4-chlorobenzyl)formamido)-2-oxoethyl)-6-chloro-1H-indole-2-carbox

Introduction

CAS No. :	1364488-67-4	MDL No. :	MFCD28099816
Formula :	C25H27Cl2N3O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OTUBDDRFPQLPKD-UHFFFAOYSA-N
M.W :	504.41	Pubchem ID :	56943013
Synonyms :		Chemical Name :	Ethyl 3-(2-(tert-butylamino)-1-(N-(4-chlorobenzyl)formamido)-2-oxoethyl)-6-chloro-1H-indole-2-carboxylate

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.32
Num. rotatable bonds :	11
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	134.03
TPSA :	91.5 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) :	-5.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.61
Log Po/w (XLOGP3) :	5.19
Log Po/w (WLOGP) :	4.79
Log Po/w (MLOGP) :	3.5
Log Po/w (SILICOS-IT) :	5.6
Consensus Log Po/w :	4.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.84
Solubility :	0.000733 mg/ml ; 0.00000145 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.86
Solubility :	0.0000699 mg/ml ; 0.000000139 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.28
Solubility :	0.00000265 mg/ml ; 0.0000000053 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.89

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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