(S)-2-(((Benzyloxy)carbonyl)amino)-3-(2-fluorophenyl)propanoic acid

Introduction

CAS No. :	127862-88-8	MDL No. :	MFCD00797567
Formula :	C17H16FNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GYJREHMTTLYKRJ-HNNXBMFYSA-N
M.W :	317.31	Pubchem ID :	14380137
Synonyms :		Chemical Name :	(S)-2-(((Benzyloxy)carbonyl)amino)-3-(2-fluorophenyl)propanoic acid

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.18
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	81.33
TPSA :	75.63 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) :	-6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.89
Log Po/w (XLOGP3) :	3.12
Log Po/w (WLOGP) :	3.02
Log Po/w (MLOGP) :	2.86
Log Po/w (SILICOS-IT) :	2.81
Consensus Log Po/w :	2.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.63
Solubility :	0.0742 mg/ml ; 0.000234 mol/l
Class :	Soluble
Log S (Ali) :	-4.38
Solubility :	0.0133 mg/ml ; 0.000042 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.15
Solubility :	0.00226 mg/ml ; 0.00000713 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.11

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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