Boc-Ala-Osu

Introduction

CAS No. :	3392-05-0	MDL No. :	MFCD00065974
Formula :	C12H18N2O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	COMUWNFVTWKSDT-ZETCQYMHSA-N
M.W :	286.28	Pubchem ID :	11011585
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	7
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	70.69
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) :	-7.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.13
Log Po/w (XLOGP3) :	0.36
Log Po/w (WLOGP) :	0.13
Log Po/w (MLOGP) :	0.35
Log Po/w (SILICOS-IT) :	-0.02
Consensus Log Po/w :	0.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.38
Solubility :	11.9 mg/ml ; 0.0417 mol/l
Class :	Very soluble
Log S (Ali) :	-2.07
Solubility :	2.45 mg/ml ; 0.00857 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.18
Solubility :	19.1 mg/ml ; 0.0668 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.67

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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