H-Asp(obzl)-OH

Introduction

CAS No. :	2177-63-1	MDL No. :	MFCD00037208
Formula :	C11H13NO4	Boiling Point :	-
Linear Structure Formula :	C7H7OCOCH2CH(NH2)COOH	InChI Key :	VGALFAWDSNRXJK-VIFPVBQESA-N
M.W :	223.22	Pubchem ID :	101186
Synonyms :	L-Aspartic acid 4-benzyl ester	Chemical Name :	H-Asp(obzl)-OH

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.27
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	56.4
TPSA :	89.62 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) :	-9.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.51
Log Po/w (XLOGP3) :	-2.05
Log Po/w (WLOGP) :	0.38
Log Po/w (MLOGP) :	-1.47
Log Po/w (SILICOS-IT) :	0.71
Consensus Log Po/w :	-0.18

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.19
Solubility :	343.0 mg/ml ; 1.53 mol/l
Class :	Highly soluble
Log S (Ali) :	0.69
Solubility :	1100.0 mg/ml ; 4.94 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.97
Solubility :	2.41 mg/ml ; 0.0108 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.41

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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