Z-D-Asp-OH

Introduction

CAS No. :	78663-07-7	MDL No. :	MFCD00063182
Formula :	C12H13NO6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XYXYXSKSTZAEJW-SECBINFHSA-N
M.W :	267.23	Pubchem ID :	5289152
Synonyms :	Z-D-Asp-OH	Chemical Name :	Z-D-Asp-OH

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	8
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	63.46
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) :	-7.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.09
Log Po/w (XLOGP3) :	0.57
Log Po/w (WLOGP) :	0.69
Log Po/w (MLOGP) :	0.55
Log Po/w (SILICOS-IT) :	0.16
Consensus Log Po/w :	0.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.56
Solubility :	7.33 mg/ml ; 0.0274 mol/l
Class :	Very soluble
Log S (Ali) :	-2.51
Solubility :	0.818 mg/ml ; 0.00306 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.75
Solubility :	4.81 mg/ml ; 0.018 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.82

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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