(S)-2-((5-Fluoro-2,4-dinitrophenyl)amino)-3-methylbutanamide

Introduction

CAS No. :	132679-61-9	MDL No. :	MFCD00155636
Formula :	C11H13FN4O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZTFFRKNPAXXEBL-JTQLQIEISA-N
M.W :	300.24	Pubchem ID :	14718555
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	75.49
TPSA :	146.76 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.94
Log Po/w (XLOGP3) :	2.53
Log Po/w (WLOGP) :	1.79
Log Po/w (MLOGP) :	0.86
Log Po/w (SILICOS-IT) :	-2.43
Consensus Log Po/w :	0.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.11
Solubility :	0.233 mg/ml ; 0.000775 mol/l
Class :	Soluble
Log S (Ali) :	-5.26
Solubility :	0.00166 mg/ml ; 0.00000551 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-1.94
Solubility :	3.45 mg/ml ; 0.0115 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.18

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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