Fmoc-D-Arg(Pbf)-OH

Introduction

CAS No. :	187618-60-6	MDL No. :	MFCD00237010
Formula :	C34H40N4O7S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HNICLNKVURBTKV-MUUNZHRXSA-N
M.W :	648.77	Pubchem ID :	46737258
Synonyms :

Physicochemical Properties

Num. heavy atoms :	46
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.38
Num. rotatable bonds :	14
Num. H-bond acceptors :	8.0
Num. H-bond donors :	5.0
Molar Refractivity :	175.3
TPSA :	175.29 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.45
Log Po/w (XLOGP3) :	5.48
Log Po/w (WLOGP) :	5.98
Log Po/w (MLOGP) :	2.61
Log Po/w (SILICOS-IT) :	5.07
Consensus Log Po/w :	4.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.68
Solubility :	0.000135 mg/ml ; 0.000000209 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.92
Solubility :	0.000000782 mg/ml ; 0.0000000012 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.22
Solubility :	0.0000000387 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.65

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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