4-(4-Cyano-2-(2-(4-fluoronaphthalen-1-yl)propanamido)phenyl)butanoic acid

Introduction

CAS No. :	402473-54-5	MDL No. :	MFCD13184814
Formula :	C24H21FN2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MTDIMKNAJUQTIO-UHFFFAOYSA-N
M.W :	404.43	Pubchem ID :	10111831
Synonyms :	AE 3-208	Chemical Name :	4-(4-Cyano-2-(2-(4-fluoronaphthalen-1-yl)propanamido)phenyl)butanoic acid

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.21
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	113.39
TPSA :	90.19 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.83
Log Po/w (XLOGP3) :	4.45
Log Po/w (WLOGP) :	5.23
Log Po/w (MLOGP) :	3.61
Log Po/w (SILICOS-IT) :	5.34
Consensus Log Po/w :	4.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.02
Solubility :	0.00388 mg/ml ; 0.0000096 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.06
Solubility :	0.00035 mg/ml ; 0.000000865 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.9
Solubility :	0.00000512 mg/ml ; 0.0000000126 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.21

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

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