Fmoc-L-Trp(Boc)-OH

Introduction

CAS No. :	143824-78-6	MDL No. :	MFCD00153366
Formula :	C31H30N2O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ADOHASQZJSJZBT-SANMLTNESA-N
M.W :	526.57	Pubchem ID :	9849766
Synonyms :		Chemical Name :	Fmoc-L-Trp(Boc)-OH

Physicochemical Properties

Num. heavy atoms :	39
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.26
Num. rotatable bonds :	11
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	147.36
TPSA :	106.86 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.67
Log Po/w (XLOGP3) :	5.99
Log Po/w (WLOGP) :	5.96
Log Po/w (MLOGP) :	3.96
Log Po/w (SILICOS-IT) :	4.48
Consensus Log Po/w :	4.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.55
Solubility :	0.000148 mg/ml ; 0.000000281 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.01
Solubility :	0.00000513 mg/ml ; 0.0000000098 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.2
Solubility :	0.00000335 mg/ml ; 0.0000000064 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.55

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:

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