(S)-6-(((3-Fluoro-4-(trifluoromethoxy)phenyl)(3-fluoropyridin-2-yl)methyl)carbamoyl)nicotinic acid

Introduction

CAS No. :	1416799-28-4	MDL No. :	MFCD31813692
Formula :	C20H12F5N3O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QEBYISWYMFIXOZ-INIZCTEOSA-N
M.W :	453.32	Pubchem ID :	71144018
Synonyms :		Chemical Name :	(S)-6-(((3-Fluoro-4-(trifluoromethoxy)phenyl)(3-fluoropyridin-2-yl)methyl)carbamoyl)nicotinic acid

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.1
Num. rotatable bonds :	8
Num. H-bond acceptors :	11.0
Num. H-bond donors :	2.0
Molar Refractivity :	97.56
TPSA :	101.41 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.35
Log Po/w (XLOGP3) :	3.53
Log Po/w (WLOGP) :	5.65
Log Po/w (MLOGP) :	0.92
Log Po/w (SILICOS-IT) :	4.07
Consensus Log Po/w :	3.3

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-4.76
Solubility :	0.00783 mg/ml ; 0.0000173 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.34
Solubility :	0.00205 mg/ml ; 0.00000453 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.17
Solubility :	0.0000309 mg/ml ; 0.0000000681 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.34

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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