Fmoc-Gly-Gly-Gly-OH

Introduction

CAS No. :	170941-79-4	MDL No. :	MFCD00190881
Formula :	C21H21N3O6	Boiling Point :	-
Linear Structure Formula :	C12H8CHCH2OCO(NHCH2CO)2NHCH2COOH	InChI Key :	YUYBSGRVYRPYLB-UHFFFAOYSA-N
M.W :	411.41	Pubchem ID :	7019071
Synonyms :

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.24
Num. rotatable bonds :	12
Num. H-bond acceptors :	6.0
Num. H-bond donors :	4.0
Molar Refractivity :	105.6
TPSA :	133.83 Ų

Pharmacokinetics

GI absorption :	High
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) :	-7.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.76
Log Po/w (XLOGP3) :	1.34
Log Po/w (WLOGP) :	0.84
Log Po/w (MLOGP) :	0.49
Log Po/w (SILICOS-IT) :	1.48
Consensus Log Po/w :	1.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.74
Solubility :	0.75 mg/ml ; 0.00182 mol/l
Class :	Soluble
Log S (Ali) :	-3.75
Solubility :	0.0728 mg/ml ; 0.000177 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.6
Solubility :	0.00103 mg/ml ; 0.00000249 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.73

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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