Boc-D-Arg(Pbf)-OH

Introduction

CAS No. :	186698-61-3	MDL No. :	MFCD00236822
Formula :	C24H38N4O7S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CVFXPOKENLGCID-QGZVFWFLSA-N
M.W :	526.65	Pubchem ID :	16213160
Synonyms :

Physicochemical Properties

Num. heavy atoms :	36
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.62
Num. rotatable bonds :	13
Num. H-bond acceptors :	8.0
Num. H-bond donors :	5.0
Molar Refractivity :	136.98
TPSA :	175.29 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.22
Log Po/w (XLOGP3) :	3.35
Log Po/w (WLOGP) :	3.97
Log Po/w (MLOGP) :	1.1
Log Po/w (SILICOS-IT) :	2.85
Consensus Log Po/w :	2.9

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-4.48
Solubility :	0.0174 mg/ml ; 0.000033 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.71
Solubility :	0.000103 mg/ml ; 0.000000196 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.12
Solubility :	0.000404 mg/ml ; 0.000000767 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.73

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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