L-Leucyl-L-valine

Introduction

CAS No. :	13588-95-9	MDL No. :	MFCD00038285
Formula :	C11H22N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MDSUKZSLOATHMH-IUCAKERBSA-N
M.W :	230.30	Pubchem ID :	6993116
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	62.47
TPSA :	92.42 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) :	-9.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.56
Log Po/w (XLOGP3) :	-2.05
Log Po/w (WLOGP) :	0.59
Log Po/w (MLOGP) :	0.61
Log Po/w (SILICOS-IT) :	0.5
Consensus Log Po/w :	0.24

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.49
Solubility :	705.0 mg/ml ; 3.06 mol/l
Class :	Highly soluble
Log S (Ali) :	0.64
Solubility :	994.0 mg/ml ; 4.32 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.05
Solubility :	20.5 mg/ml ; 0.0889 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.56

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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