Dibenzyl D-aspartate hydrochloride

Introduction

CAS No. :	174457-99-9	MDL No. :	MFCD15071452
Formula :	C18H20ClNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ILBZEWOOBCRRAP-PKLMIRHRSA-N
M.W :	349.81	Pubchem ID :	71463668
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.22
Num. rotatable bonds :	9
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	92.17
TPSA :	78.62 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.85
Log Po/w (WLOGP) :	2.69
Log Po/w (MLOGP) :	2.54
Log Po/w (SILICOS-IT) :	2.85
Consensus Log Po/w :	2.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.58
Solubility :	0.0919 mg/ml ; 0.000263 mol/l
Class :	Soluble
Log S (Ali) :	-4.16
Solubility :	0.0242 mg/ml ; 0.0000692 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.18
Solubility :	0.00232 mg/ml ; 0.00000662 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.01

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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