Fmoc-Threoninol

Introduction

CAS No. :	176380-53-3	MDL No. :	MFCD00270218
Formula :	C19H21NO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YOKDHMTZJSRRIQ-KZULUSFZSA-N
M.W :	327.37	Pubchem ID :	7020321
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.32
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	90.53
TPSA :	78.79 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.77
Log Po/w (XLOGP3) :	2.19
Log Po/w (WLOGP) :	2.27
Log Po/w (MLOGP) :	1.82
Log Po/w (SILICOS-IT) :	2.6
Consensus Log Po/w :	2.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.16
Solubility :	0.228 mg/ml ; 0.000696 mol/l
Class :	Soluble
Log S (Ali) :	-3.48
Solubility :	0.109 mg/ml ; 0.000332 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.82
Solubility :	0.00501 mg/ml ; 0.0000153 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.99

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-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