Fmoc-Tyr-OtBu

Introduction

CAS No. :	133852-23-0	MDL No. :	MFCD20264831
Formula :	C28H29NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VJSGNJOUWWMJDE-VWLOTQADSA-N
M.W :	459.53	Pubchem ID :	15295906
Synonyms :

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.29
Num. rotatable bonds :	10
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	130.46
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) :	-5.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.27
Log Po/w (XLOGP3) :	5.6
Log Po/w (WLOGP) :	5.18
Log Po/w (MLOGP) :	3.69
Log Po/w (SILICOS-IT) :	5.01
Consensus Log Po/w :	4.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.95
Solubility :	0.000517 mg/ml ; 0.00000112 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.14
Solubility :	0.000033 mg/ml ; 0.0000000717 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.26
Solubility :	0.00000252 mg/ml ; 0.0000000055 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.47

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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