Fmoc-D-Phe(3-Cl)-OH

Introduction

CAS No. :	205526-23-4	MDL No. :	MFCD00672549
Formula :	C24H20ClNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UOZAKKJRIKXQPY-JOCHJYFZSA-N
M.W :	421.87	Pubchem ID :	7020852
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 :	114.67
TPSA :	75.63 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.81
Log Po/w (XLOGP3) :	5.27
Log Po/w (WLOGP) :	4.87
Log Po/w (MLOGP) :	3.9
Log Po/w (SILICOS-IT) :	4.68
Consensus Log Po/w :	4.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.69
Solubility :	0.000858 mg/ml ; 0.00000203 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.61
Solubility :	0.000104 mg/ml ; 0.000000247 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.96
Solubility :	0.00000458 mg/ml ; 0.0000000109 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.96

Signal Word:	Warning	Class:
Precautionary Statements:	P233-P260-P261-P264-P270-P271-P280-P301+P312-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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