Triethyl 2-hydroxypropane-1,2,3-tricarboxylate

Introduction

CAS No. :	77-93-0	MDL No. :	MFCD00009201
Formula :	C12H20O7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DOOTYTYQINUNNV-UHFFFAOYSA-N
M.W :	276.28	Pubchem ID :	6506
Synonyms :		Chemical Name :	Triethyl 2-hydroxypropane-1,2,3-tricarboxylate

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	11
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	64.85
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) :	-7.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.8
Log Po/w (XLOGP3) :	0.07
Log Po/w (WLOGP) :	0.19
Log Po/w (MLOGP) :	0.4
Log Po/w (SILICOS-IT) :	1.19
Consensus Log Po/w :	0.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.87
Solubility :	37.2 mg/ml ; 0.135 mol/l
Class :	Very soluble
Log S (Ali) :	-1.71
Solubility :	5.44 mg/ml ; 0.0197 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.61
Solubility :	6.84 mg/ml ; 0.0248 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.93

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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