Fmoc-D-Phe(4-NO2)-OH

Introduction

CAS No. :	177966-63-1	MDL No. :	MFCD00237029
Formula :	C24H20N2O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RZRRJPNDKJOLHI-JOCHJYFZSA-N
M.W :	432.43	Pubchem ID :	2756116
Synonyms :

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.17
Num. rotatable bonds :	9
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	118.48
TPSA :	121.45 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.25
Log Po/w (XLOGP3) :	4.47
Log Po/w (WLOGP) :	4.13
Log Po/w (MLOGP) :	2.51
Log Po/w (SILICOS-IT) :	1.89
Consensus Log Po/w :	3.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.16
Solubility :	0.003 mg/ml ; 0.00000693 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.74
Solubility :	0.0000787 mg/ml ; 0.000000182 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.72
Solubility :	0.0000828 mg/ml ; 0.000000191 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.03

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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