Arg-Gly-Asp-Ser

Introduction

CAS No. :	91037-65-9	MDL No. :	MFCD00076452
Formula :	C15H27N7O8	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NNRFRJQMBSBXGO-CIUDSAMLSA-N
M.W :	433.42	Pubchem ID :	107775
Synonyms :	RGDS peptide;Fibronectin tetrapeptide;H-Arg-Gly-Asp-Ser-OH;Fibronectin Inhibitor

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	18
Num. H-bond acceptors :	10.0
Num. H-bond donors :	10.0
Molar Refractivity :	99.74
TPSA :	270.05 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) :	-13.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.23
Log Po/w (XLOGP3) :	-6.9
Log Po/w (WLOGP) :	-4.79
Log Po/w (MLOGP) :	-3.53
Log Po/w (SILICOS-IT) :	-3.19
Consensus Log Po/w :	-3.73

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	4.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	3.01
Solubility :	441000.0 mg/ml ; 1020.0 mol/l
Class :	Highly soluble
Log S (Ali) :	1.94
Solubility :	37600.0 mg/ml ; 86.7 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.05
Solubility :	489.0 mg/ml ; 1.13 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.18

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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