Fmoc-Ile-OH

Introduction

CAS No. :	71989-23-6	MDL No. :	MFCD00037125
Formula :	C21H23NO4	Boiling Point :	-
Linear Structure Formula :	C13H9CH2OCONHCHCHCH3CH2CH3CO2H	InChI Key :	QXVFEIPAZSXRGM-DJJJIMSYSA-N
M.W :	353.41	Pubchem ID :	2724629
Synonyms :	Fmoc-L-isoleucine

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.33
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	99.59
TPSA :	75.63 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.54
Log Po/w (XLOGP3) :	4.38
Log Po/w (WLOGP) :	4.02
Log Po/w (MLOGP) :	3.0
Log Po/w (SILICOS-IT) :	3.55
Consensus Log Po/w :	3.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.6
Solubility :	0.00879 mg/ml ; 0.0000249 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.68
Solubility :	0.000731 mg/ml ; 0.00000207 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.71
Solubility :	0.000689 mg/ml ; 0.00000195 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.05

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

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