(S)-3-(4-(Allyloxy)phenyl)-2-((tert-butoxycarbonyl)amino)propanoic acid

Introduction

CAS No. :	127132-38-1	MDL No. :	MFCD00273424
Formula :	C17H23NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YIRRNENSHUFZBH-AWEZNQCLSA-N
M.W :	321.37	Pubchem ID :	10853202
Synonyms :		Chemical Name :	(S)-3-(4-(Allyloxy)phenyl)-2-((tert-butoxycarbonyl)amino)propanoic acid

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.41
Num. rotatable bonds :	10
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	86.97
TPSA :	84.86 Ų

Pharmacokinetics

GI absorption :	High
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) :	-5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.27
Log Po/w (XLOGP3) :	3.68
Log Po/w (WLOGP) :	2.77
Log Po/w (MLOGP) :	2.09
Log Po/w (SILICOS-IT) :	2.54
Consensus Log Po/w :	2.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.68
Solubility :	0.0665 mg/ml ; 0.000207 mol/l
Class :	Soluble
Log S (Ali) :	-5.15
Solubility :	0.00226 mg/ml ; 0.00000705 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.75
Solubility :	0.0578 mg/ml ; 0.00018 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.02

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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