Fmoc-Glutamol(OtBu)

Introduction

CAS No. :	153815-59-9	MDL No. :	MFCD00235926
Formula :	C24H29NO5	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XYRSVJWUWKIUAA-INIZCTEOSA-N
M.W :	411.49	Pubchem ID :	40428773
Synonyms :		Chemical Name :	Fmoc-Glutamol(OtBu)

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.42
Num. rotatable bonds :	11
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	114.73
TPSA :	84.86 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.68
Log Po/w (XLOGP3) :	3.61
Log Po/w (WLOGP) :	4.01
Log Po/w (MLOGP) :	2.83
Log Po/w (SILICOS-IT) :	4.18
Consensus Log Po/w :	3.66

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.24
Solubility :	0.0239 mg/ml ; 0.0000581 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.08
Solubility :	0.00343 mg/ml ; 0.00000833 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.6
Solubility :	0.000103 mg/ml ; 0.000000251 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.38

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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