Fmoc-β-HoGlu(OtBu)-OH

Introduction

CAS No. :	203854-49-3	MDL No. :	MFCD01863053
Formula :	C25H29NO6	Boiling Point :	-
Linear Structure Formula :	(CH3)3COCOCH2CH2CH(NHCOOCH2C13H9)CH2COOH	InChI Key :	XPCDWOCHPTYDPV-INIZCTEOSA-N
M.W :	439.50	Pubchem ID :	2761518
Synonyms :

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.4
Num. rotatable bonds :	12
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	120.14
TPSA :	101.93 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.98
Log Po/w (XLOGP3) :	3.79
Log Po/w (WLOGP) :	4.49
Log Po/w (MLOGP) :	2.98
Log Po/w (SILICOS-IT) :	4.15
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) :	-4.44
Solubility :	0.016 mg/ml ; 0.0000365 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.62
Solubility :	0.00104 mg/ml ; 0.00000237 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.52
Solubility :	0.000132 mg/ml ; 0.0000003 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.44

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

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