Boc-Ile-OSu

Introduction

CAS No. :	3392-08-3	MDL No. :	MFCD00022585
Formula :	C15H24N2O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	328.36	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.73
Num. rotatable bonds :	9
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	85.11
TPSA :	102.01 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) :	-7.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.88
Log Po/w (XLOGP3) :	1.69
Log Po/w (WLOGP) :	1.15
Log Po/w (MLOGP) :	1.14
Log Po/w (SILICOS-IT) :	1.01
Consensus Log Po/w :	1.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.35
Solubility :	1.48 mg/ml ; 0.0045 mol/l
Class :	Soluble
Log S (Ali) :	-3.45
Solubility :	0.117 mg/ml ; 0.000357 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.0
Solubility :	3.32 mg/ml ; 0.0101 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.21

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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