N-Fmoc-glycyl-L-valine

Introduction

CAS No. :	86895-14-9	MDL No. :	MFCD18427309
Formula :	C22H24N2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ORVHFHUXDLSLMX-FQEVSTJZSA-N
M.W :	396.44	Pubchem ID :	7019073
Synonyms :		Chemical Name :	N-Fmoc-glycyl-L-valine

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.32
Num. rotatable bonds :	10
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	107.4
TPSA :	104.73 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.98
Log Po/w (XLOGP3) :	3.36
Log Po/w (WLOGP) :	2.75
Log Po/w (MLOGP) :	1.94
Log Po/w (SILICOS-IT) :	2.75
Consensus Log Po/w :	2.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.06
Solubility :	0.0345 mg/ml ; 0.0000869 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.24
Solubility :	0.0023 mg/ml ; 0.00000579 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.68
Solubility :	0.000834 mg/ml ; 0.0000021 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.95

Signal Word:	Danger	Class:	9
Precautionary Statements:	P264-P270-P273-P280-P301+P312+P330-P302+P352+P312-P305+P351+P338+P310-P332+P313-P391-P501	UN#:	3077
Hazard Statements:	H302+H312-H315-H318-H411	Packing Group:	Ⅲ
GHS Pictogram:

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