Fmoc-Glu(OtBu)-Opfp

Introduction

CAS No. :	86061-04-3	MDL No. :	MFCD00065647
Formula :	C30H26F5NO6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AIDYQYOPUBOMTR-FQEVSTJZSA-N
M.W :	591.52	Pubchem ID :	11227121
Synonyms :

Physicochemical Properties

Num. heavy atoms :	42
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.3
Num. rotatable bonds :	13
Num. H-bond acceptors :	11.0
Num. H-bond donors :	1.0
Molar Refractivity :	139.57
TPSA :	90.93 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 :	No
Log Kp (skin permeation) :	-5.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.2
Log Po/w (XLOGP3) :	6.24
Log Po/w (WLOGP) :	8.42
Log Po/w (MLOGP) :	5.83
Log Po/w (SILICOS-IT) :	7.59
Consensus Log Po/w :	6.46

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-6.9
Solubility :	0.0000748 mg/ml ; 0.000000127 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.94
Solubility :	0.00000685 mg/ml ; 0.0000000116 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.17
Solubility :	0.0000000399 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.89

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:

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