4-(2,4-Difluorophenyl)-2-(1H-indol-3-yl)-4-oxobutanoic acid

Introduction

CAS No. :	1354707-41-7	MDL No. :	MFCD31657404
Formula :	C18H13F2NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BOKQALWNGNLTOC-UHFFFAOYSA-N
M.W :	329.30	Pubchem ID :	76070959
Synonyms :	MA-5	Chemical Name :	4-(2,4-Difluorophenyl)-2-(1H-indol-3-yl)-4-oxobutanoic acid

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.11
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	84.28
TPSA :	70.16 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.42
Log Po/w (XLOGP3) :	3.06
Log Po/w (WLOGP) :	4.73
Log Po/w (MLOGP) :	2.82
Log Po/w (SILICOS-IT) :	4.66
Consensus Log Po/w :	3.34

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.94
Solubility :	0.0376 mg/ml ; 0.000114 mol/l
Class :	Soluble
Log S (Ali) :	-4.2
Solubility :	0.0208 mg/ml ; 0.0000631 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.11
Solubility :	0.000257 mg/ml ; 0.00000078 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.86

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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