Fmoc-N-Me-Asp(OtBu)-OH

Introduction

CAS No. :	152548-66-8	MDL No. :	MFCD00237027
Formula :	C24H27NO6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CYWWLVIEAOUXGW-FQEVSTJZSA-N
M.W :	425.47	Pubchem ID :	7019716
Synonyms :

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.38
Num. rotatable bonds :	10
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	115.43
TPSA :	93.14 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.01
Log Po/w (XLOGP3) :	3.68
Log Po/w (WLOGP) :	4.05
Log Po/w (MLOGP) :	2.77
Log Po/w (SILICOS-IT) :	3.29
Consensus Log Po/w :	3.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.42
Solubility :	0.0161 mg/ml ; 0.0000378 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.33
Solubility :	0.00201 mg/ml ; 0.00000472 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.4
Solubility :	0.0017 mg/ml ; 0.00000399 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.45

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