Fmoc-Tyr(3,5-I2)-OH

Introduction

CAS No. :	103213-31-6	MDL No. :	MFCD00063330
Formula :	C24H19I2NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IKNWCIROCRMKAY-NRFANRHFSA-N
M.W :	655.22	Pubchem ID :	15700510
Synonyms :		Chemical Name :	Fmoc-Tyr(3,5-I2)-OH

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.17
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	137.12
TPSA :	95.86 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.77
Log Po/w (XLOGP3) :	5.59
Log Po/w (WLOGP) :	5.14
Log Po/w (MLOGP) :	4.23
Log Po/w (SILICOS-IT) :	5.51
Consensus Log Po/w :	4.65

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-7.31
Solubility :	0.0000319 mg/ml ; 0.0000000487 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.37
Solubility :	0.0000283 mg/ml ; 0.0000000432 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.39
Solubility :	0.00000266 mg/ml ; 0.0000000041 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.16

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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