1,3,5-Pentanetricarboxylic Acid

Introduction

CAS No. :	6940-58-5	MDL No. :	MFCD00020546
Formula :	C8H12O6	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ROTJZTYLACIJIG-UHFFFAOYSA-N
M.W :	204.18	Pubchem ID :	96220
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.62
Num. rotatable bonds :	7
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	45.89
TPSA :	111.9 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) :	0.22
Log Po/w (XLOGP3) :	-0.53
Log Po/w (WLOGP) :	0.42
Log Po/w (MLOGP) :	0.01
Log Po/w (SILICOS-IT) :	-0.19
Consensus Log Po/w :	-0.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.31
Solubility :	100.0 mg/ml ; 0.49 mol/l
Class :	Very soluble
Log S (Ali) :	-1.35
Solubility :	9.1 mg/ml ; 0.0446 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.33
Solubility :	432.0 mg/ml ; 2.11 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.83

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:
Hazard Statements:	H315-H319	Packing Group:
GHS Pictogram:

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