(R)-Dibenzyl 2-aminopentanedioate hydrochloride

Introduction

CAS No. :	146844-02-2	MDL No. :	MFCD00190908
Formula :	C19H22ClNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GRGJVECUQLAEDM-UNTBIKODSA-N
M.W :	363.84	Pubchem ID :	45789900
Synonyms :		Chemical Name :	(R)-Dibenzyl 2-aminopentanedioate hydrochloride

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.26
Num. rotatable bonds :	10
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	96.98
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) :	-6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.21
Log Po/w (WLOGP) :	3.08
Log Po/w (MLOGP) :	2.77
Log Po/w (SILICOS-IT) :	3.25
Consensus Log Po/w :	2.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.81
Solubility :	0.0559 mg/ml ; 0.000154 mol/l
Class :	Soluble
Log S (Ali) :	-4.53
Solubility :	0.0107 mg/ml ; 0.0000293 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.58
Solubility :	0.000966 mg/ml ; 0.00000265 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.0

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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