Z-D-Asp(OtBu)-OH

Introduction

CAS No. :	71449-08-6	MDL No. :	MFCD00237335
Formula :	C16H21NO6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	323.34	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.44
Num. rotatable bonds :	10
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	82.24
TPSA :	101.93 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) :	-6.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.59
Log Po/w (XLOGP3) :	1.88
Log Po/w (WLOGP) :	1.95
Log Po/w (MLOGP) :	1.59
Log Po/w (SILICOS-IT) :	1.58
Consensus Log Po/w :	1.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.56
Solubility :	0.886 mg/ml ; 0.00274 mol/l
Class :	Soluble
Log S (Ali) :	-3.64
Solubility :	0.0736 mg/ml ; 0.000228 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.25
Solubility :	0.183 mg/ml ; 0.000566 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.4

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P272-P280-P302+P352-P304+P340+P312-P305+P351+P338-P333+P313-P337+P313-P362+P364-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H315-H317-H319-H335	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine