(S)-2-(4-Aminobenzamido)pentanedioic acid

Introduction

CAS No. :	4271-30-1	MDL No. :	MFCD00042821
Formula :	C12H14N2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GADGMZDHLQLZRI-VIFPVBQESA-N
M.W :	266.25	Pubchem ID :	196473
Synonyms :	(4-Aminobenzoyl)-L-glutamic acid

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	4.0
Molar Refractivity :	66.61
TPSA :	129.72 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) :	-7.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.58
Log Po/w (XLOGP3) :	0.0
Log Po/w (WLOGP) :	0.32
Log Po/w (MLOGP) :	0.27
Log Po/w (SILICOS-IT) :	-0.1
Consensus Log Po/w :	0.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.26
Solubility :	14.5 mg/ml ; 0.0546 mol/l
Class :	Very soluble
Log S (Ali) :	-2.28
Solubility :	1.41 mg/ml ; 0.0053 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.65
Solubility :	6.02 mg/ml ; 0.0226 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.05

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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