Boc-Gln(Trt)-OH

Introduction

CAS No. :	132388-69-3	MDL No. :	MFCD00153305
Formula :	C29H32N2O5	Boiling Point :	No data available
Linear Structure Formula :	(CH3)3COCONHCH(CH2)2CONHC(C6H5)3CO2H	InChI Key :	-
M.W :	488.58	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	36
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.28
Num. rotatable bonds :	13
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	137.62
TPSA :	104.73 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.5
Log Po/w (XLOGP3) :	4.84
Log Po/w (WLOGP) :	4.74
Log Po/w (MLOGP) :	3.55
Log Po/w (SILICOS-IT) :	4.47
Consensus Log Po/w :	4.22

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-5.43
Solubility :	0.00181 mg/ml ; 0.00000371 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.77
Solubility :	0.0000824 mg/ml ; 0.000000169 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.5
Solubility :	0.00000156 mg/ml ; 0.0000000032 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.1

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
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