Fmoc-N-(2,4,6-trimethoxybenzyl)-glycine

Introduction

CAS No. :	166881-43-2	MDL No. :	MFCD09952622
Formula :	C27H27NO7	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QRIVZMBKOCDKBU-UHFFFAOYSA-N
M.W :	477.51	Pubchem ID :	56777269
Synonyms :

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.26
Num. rotatable bonds :	11
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	129.23
TPSA :	94.53 Ų

Pharmacokinetics

GI absorption :	High
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) :	-6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.33
Log Po/w (XLOGP3) :	4.24
Log Po/w (WLOGP) :	4.4
Log Po/w (MLOGP) :	2.44
Log Po/w (SILICOS-IT) :	4.01
Consensus Log Po/w :	3.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.13
Solubility :	0.00357 mg/ml ; 0.00000748 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.94
Solubility :	0.000553 mg/ml ; 0.00000116 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.32
Solubility :	0.0000231 mg/ml ; 0.0000000483 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.07

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	2811
Hazard Statements:	H301-H315-H319-H335-H413	Packing Group:	Ⅲ
GHS Pictogram:

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