Tributyl 2-hydroxypropane-1,2,3-tricarboxylate

Introduction

CAS No. :	77-94-1	MDL No. :	MFCD00027217
Formula :	C18H32O7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZFOZVQLOBQUTQQ-UHFFFAOYSA-N
M.W :	360.44	Pubchem ID :	6507
Synonyms :		Chemical Name :	Tributyl 2-hydroxypropane-1,2,3-tricarboxylate

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	17
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	93.69
TPSA :	99.13 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) :	-6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.79
Log Po/w (XLOGP3) :	2.72
Log Po/w (WLOGP) :	2.53
Log Po/w (MLOGP) :	1.92
Log Po/w (SILICOS-IT) :	3.75
Consensus Log Po/w :	2.94

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.67
Solubility :	0.777 mg/ml ; 0.00216 mol/l
Class :	Soluble
Log S (Ali) :	-4.46
Solubility :	0.0126 mg/ml ; 0.000035 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.99
Solubility :	0.037 mg/ml ; 0.000103 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.57

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:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine