Fmoc-D-Phe(F5)-OH

Introduction

CAS No. :	198545-85-6	MDL No. :	MFCD00672558
Formula :	C24H16F5NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DLOGILOIJKBYKA-QGZVFWFLSA-N
M.W :	477.38	Pubchem ID :	2775976
Synonyms :

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.17
Num. rotatable bonds :	8
Num. H-bond acceptors :	9.0
Num. H-bond donors :	2.0
Molar Refractivity :	109.45
TPSA :	75.63 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-5.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.49
Log Po/w (XLOGP3) :	5.15
Log Po/w (WLOGP) :	7.02
Log Po/w (MLOGP) :	5.28
Log Po/w (SILICOS-IT) :	6.18
Consensus Log Po/w :	5.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.91
Solubility :	0.00059 mg/ml ; 0.00000124 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.48
Solubility :	0.000157 mg/ml ; 0.000000328 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.69
Solubility :	0.000000977 mg/ml ; 0.000000002 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.2

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H312-H315-H319	Packing Group:
GHS Pictogram:

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