H-D-Phe(4-NO2)-OH.H2O

Introduction

CAS No. :	444777-67-7	MDL No. :	MFCD00150962
Formula :	C9H12N2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OLZDHJRNUIXKLU-DDWIOCJRSA-N
M.W :	228.20	Pubchem ID :	16218487
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	57.37
TPSA :	118.37 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.68
Log Po/w (XLOGP3) :	-1.72
Log Po/w (WLOGP) :	0.48
Log Po/w (MLOGP) :	-2.94
Log Po/w (SILICOS-IT) :	-1.24
Consensus Log Po/w :	-0.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.18
Solubility :	149.0 mg/ml ; 0.654 mol/l
Class :	Very soluble
Log S (Ali) :	-0.25
Solubility :	128.0 mg/ml ; 0.56 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.25
Solubility :	12.7 mg/ml ; 0.0558 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.13

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-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