L-Leucyl-L-isoleucine

Introduction

CAS No. :	36077-41-5	MDL No. :	MFCD00038327
Formula :	C12H24N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AZLASBBHHSLQDB-GUBZILKMSA-N
M.W :	244.33	Pubchem ID :	7010534
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	67.28
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) :	-8.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.0
Log Po/w (XLOGP3) :	-1.64
Log Po/w (WLOGP) :	0.98
Log Po/w (MLOGP) :	0.89
Log Po/w (SILICOS-IT) :	0.92
Consensus Log Po/w :	0.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.21
Solubility :	393.0 mg/ml ; 1.61 mol/l
Class :	Highly soluble
Log S (Ali) :	0.21
Solubility :	396.0 mg/ml ; 1.62 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.45
Solubility :	8.59 mg/ml ; 0.0352 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.87

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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