Ni-(S)-BPB-Gly

Introduction

CAS No. :	96293-19-5	MDL No. :	MFCD12545921
Formula :	C27H25N3NiO3	Boiling Point :	-
Linear Structure Formula :	((C6H5)CH2(C4H7N)C(O)N(C6H4)C(C6H5)NCH2CO2)Ni	InChI Key :	-
M.W :	498.20	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	137.44
TPSA :	70.65 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.77
Log Po/w (WLOGP) :	2.15
Log Po/w (MLOGP) :	-1.07
Log Po/w (SILICOS-IT) :	1.21
Consensus Log Po/w :	1.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.13
Solubility :	0.000371 mg/ml ; 0.000000745 mol/l
Class :	Poorly soluble
Log S (Ali) :	-5.98
Solubility :	0.000516 mg/ml ; 0.00000104 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.79
Solubility :	0.00000081 mg/ml ; 0.0000000016 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.63

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335-H351-H361	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