N-Acetyl-3-(2,6-difluorophenyl)-D-alanine

Introduction

CAS No. :	266360-56-9	MDL No. :	MFCD09261294
Formula :	C11H11F2NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SOVRNHLRLBIHRI-SNVBAGLBSA-N
M.W :	243.21	Pubchem ID :	27281402
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.27
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	55.33
TPSA :	66.4 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.5
Log Po/w (XLOGP3) :	1.33
Log Po/w (WLOGP) :	1.94
Log Po/w (MLOGP) :	1.98
Log Po/w (SILICOS-IT) :	2.11
Consensus Log Po/w :	1.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.12
Solubility :	1.86 mg/ml ; 0.00764 mol/l
Class :	Soluble
Log S (Ali) :	-2.33
Solubility :	1.15 mg/ml ; 0.00472 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.18
Solubility :	0.162 mg/ml ; 0.000665 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.26

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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