(tert-Butoxycarbonyl)-L-valyl-L-valine

Introduction

CAS No. :	69209-73-0	MDL No. :	MFCD00237584
Formula :	C15H28N2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IBABAURSJXMCQJ-QWRGUYRKSA-N
M.W :	316.39	Pubchem ID :	7019900
Synonyms :	Boc-Val-Val

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	10
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	83.51
TPSA :	104.73 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.57
Log Po/w (XLOGP3) :	2.25
Log Po/w (WLOGP) :	1.76
Log Po/w (MLOGP) :	1.19
Log Po/w (SILICOS-IT) :	1.14
Consensus Log Po/w :	1.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.56
Solubility :	0.873 mg/ml ; 0.00276 mol/l
Class :	Soluble
Log S (Ali) :	-4.09
Solubility :	0.026 mg/ml ; 0.0000822 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-1.93
Solubility :	3.72 mg/ml ; 0.0117 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.55

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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