Fmoc-N-Me-Arg(pbf)-OH

Introduction

CAS No. :	913733-27-4	MDL No. :	MFCD02094401
Formula :	C35H42N4O7S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MEGKXARLCPKZHJ-LJAQVGFWSA-N
M.W :	662.80	Pubchem ID :	122129466
Synonyms :

Physicochemical Properties

Num. heavy atoms :	47
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.4
Num. rotatable bonds :	14
Num. H-bond acceptors :	8.0
Num. H-bond donors :	4.0
Molar Refractivity :	180.2
TPSA :	166.5 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 :	Yes
Log Kp (skin permeation) :	-6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.46
Log Po/w (XLOGP3) :	5.66
Log Po/w (WLOGP) :	6.32
Log Po/w (MLOGP) :	2.79
Log Po/w (SILICOS-IT) :	5.04
Consensus Log Po/w :	4.66

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	2.0
Egan :	2.0
Muegge :	3.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-6.87
Solubility :	0.0000885 mg/ml ; 0.000000133 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.92
Solubility :	0.000000795 mg/ml ; 0.0000000012 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.88
Solubility :	0.0000000882 mg/ml ; 0.0000000001 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.77

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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