Fmoc-β-D-HoTyr(tBu)-OH

Introduction

CAS No. :	1233495-02-7	MDL No. :	MFCD09842085
Formula :	C29H31NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PAFSELQEYJTCCG-HXUWFJFHSA-N
M.W :	473.56	Pubchem ID :	51550456
Synonyms :		Chemical Name :	Fmoc-β-D-HoTyr(tBu)-OH

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.31
Num. rotatable bonds :	11
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	135.42
TPSA :	84.86 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) :	-5.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.65
Log Po/w (XLOGP3) :	5.53
Log Po/w (WLOGP) :	5.79
Log Po/w (MLOGP) :	3.89
Log Po/w (SILICOS-IT) :	5.42
Consensus Log Po/w :	4.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.91
Solubility :	0.000577 mg/ml ; 0.00000122 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.07
Solubility :	0.0000401 mg/ml ; 0.0000000848 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.65
Solubility :	0.00000106 mg/ml ; 0.0000000022 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.47

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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