Boc-Asp-OH

Introduction

CAS No. :	13726-67-5	MDL No. :	MFCD00037279
Formula :	C9H15NO6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KAJBMCZQVSQJDE-YFKPBYRVSA-N
M.W :	233.22	Pubchem ID :	99718
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	7
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	53.43
TPSA :	112.93 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) :	-7.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.12
Log Po/w (XLOGP3) :	0.06
Log Po/w (WLOGP) :	0.44
Log Po/w (MLOGP) :	-0.07
Log Po/w (SILICOS-IT) :	-0.67
Consensus Log Po/w :	0.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.86
Solubility :	32.1 mg/ml ; 0.137 mol/l
Class :	Very soluble
Log S (Ali) :	-1.98
Solubility :	2.41 mg/ml ; 0.0104 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.04
Solubility :	213.0 mg/ml ; 0.912 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.9

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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