Fmoc-Phe(3-I)-OH

Introduction

CAS No. :	210282-31-8	MDL No. :	MFCD01632252
Formula :	C24H20INO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SSKOJXLIQFVOGC-QFIPXVFZSA-N
M.W :	513.32	Pubchem ID :	46737402
Synonyms :

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.17
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	122.38
TPSA :	75.63 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.49
Log Po/w (XLOGP3) :	5.29
Log Po/w (WLOGP) :	4.83
Log Po/w (MLOGP) :	4.1
Log Po/w (SILICOS-IT) :	5.01
Consensus Log Po/w :	4.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.27
Solubility :	0.000275 mg/ml ; 0.000000535 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.63
Solubility :	0.000121 mg/ml ; 0.000000235 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.2
Solubility :	0.00000323 mg/ml ; 0.0000000063 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.12

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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