Boc-Ala-Ala-OH

Introduction

CAS No. :	27317-69-7	MDL No. :	MFCD00038564
Formula :	C11H20N2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BZNDDHWTEVCBAD-BQBZGAKWSA-N
M.W :	260.29	Pubchem ID :	6992569
Synonyms :	Boc-Ala-Ala-OH;NSC 334362	Chemical Name :	Boc-Ala-Ala-OH

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.73
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	64.28
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) :	-7.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.3
Log Po/w (XLOGP3) :	0.67
Log Po/w (WLOGP) :	0.49
Log Po/w (MLOGP) :	0.12
Log Po/w (SILICOS-IT) :	-0.2
Consensus Log Po/w :	0.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.35
Solubility :	11.7 mg/ml ; 0.0449 mol/l
Class :	Very soluble
Log S (Ali) :	-2.45
Solubility :	0.933 mg/ml ; 0.00358 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.08
Solubility :	21.6 mg/ml ; 0.083 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.11

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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