(S)-N-(2,3-Dihydroxypropyl)-3-((2-fluoro-4-iodophenyl)amino)isonicotinamide

Introduction

CAS No. :	1236699-92-5	MDL No. :	MFCD16660676
Formula :	C15H15FIN3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VIUAUNHCRHHYNE-JTQLQIEISA-N
M.W :	431.20	Pubchem ID :	44187362
Synonyms :	AS703026;MSC1936369B;SAR 245509	Chemical Name :	(S)-N-(2,3-Dihydroxypropyl)-3-((2-fluoro-4-iodophenyl)amino)isonicotinamide

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.2
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	4.0
Molar Refractivity :	91.39
TPSA :	94.48 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.32
Log Po/w (XLOGP3) :	1.67
Log Po/w (WLOGP) :	2.07
Log Po/w (MLOGP) :	1.18
Log Po/w (SILICOS-IT) :	2.51
Consensus Log Po/w :	1.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.49
Solubility :	0.14 mg/ml ; 0.000324 mol/l
Class :	Soluble
Log S (Ali) :	-3.27
Solubility :	0.233 mg/ml ; 0.000539 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.42
Solubility :	0.00162 mg/ml ; 0.00000376 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.4

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:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine