Boc-Dab(Fmoc)-OH

Introduction

CAS No. :	117106-21-5	MDL No. :	MFCD00236845
Formula :	C24H28N2O6	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MJZDTTZGQUEOBL-FQEVSTJZSA-N
M.W :	440.49	Pubchem ID :	2755945
Synonyms :

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.38
Num. rotatable bonds :	12
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	118.53
TPSA :	113.96 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.8
Log Po/w (XLOGP3) :	3.75
Log Po/w (WLOGP) :	3.89
Log Po/w (MLOGP) :	2.39
Log Po/w (SILICOS-IT) :	2.97
Consensus Log Po/w :	3.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.42
Solubility :	0.0168 mg/ml ; 0.0000381 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.84
Solubility :	0.000643 mg/ml ; 0.00000146 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.17
Solubility :	0.000298 mg/ml ; 0.000000678 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.34

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-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