133373-24-7 Fmoc-N-Me-Tyr(tBu)-OH

Introduction

CAS No. :	133373-24-7	MDL No. :	MFCD02684471
Formula :	C29H31NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WTLSDEYZKFJXFT-SANMLTNESA-N
M.W :	473.56	Pubchem ID :	15693127
Synonyms :

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.31
Num. rotatable bonds :	10
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	135.51
TPSA :	76.07 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) :	-5.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.74
Log Po/w (XLOGP3) :	5.78
Log Po/w (WLOGP) :	5.74
Log Po/w (MLOGP) :	3.89
Log Po/w (SILICOS-IT) :	4.98
Consensus Log Po/w :	4.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.14
Solubility :	0.000345 mg/ml ; 0.000000728 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.15
Solubility :	0.0000338 mg/ml ; 0.0000000714 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.92
Solubility :	0.00000571 mg/ml ; 0.0000000121 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.48

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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