Methyl 2-((tert-butoxycarbonyl)amino)-3-(4-fluorophenyl)propanoate

Introduction

CAS No. :	86129-35-3	MDL No. :	MFCD24473468
Formula :	C15H20FNO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CSKFYKNIJQMDLZ-UHFFFAOYSA-N
M.W :	297.32	Pubchem ID :	53414776
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.47
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	75.62
TPSA :	64.63 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.94
Log Po/w (XLOGP3) :	2.17
Log Po/w (WLOGP) :	2.85
Log Po/w (MLOGP) :	2.61
Log Po/w (SILICOS-IT) :	2.63
Consensus Log Po/w :	2.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.73
Solubility :	0.549 mg/ml ; 0.00185 mol/l
Class :	Soluble
Log S (Ali) :	-3.16
Solubility :	0.206 mg/ml ; 0.000691 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.15
Solubility :	0.0211 mg/ml ; 0.0000711 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.96

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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