2-Benzylsuccinic acid

Introduction

CAS No. :	884-33-3	MDL No. :	MFCD00055798
Formula :	C11H12O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GTOFKXZQQDSVFH-UHFFFAOYSA-N
M.W :	208.21	Pubchem ID :	3858
Synonyms :	DL-Benzylsuccinic acid

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.27
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	54.18
TPSA :	74.6 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) :	-6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.94
Log Po/w (XLOGP3) :	1.21
Log Po/w (WLOGP) :	1.4
Log Po/w (MLOGP) :	1.57
Log Po/w (SILICOS-IT) :	1.39
Consensus Log Po/w :	1.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.86
Solubility :	2.88 mg/ml ; 0.0138 mol/l
Class :	Very soluble
Log S (Ali) :	-2.37
Solubility :	0.881 mg/ml ; 0.00423 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.01
Solubility :	2.04 mg/ml ; 0.00979 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.9

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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