Di-p-toluoyl-L-tartaric acid monohydrate

Introduction

CAS No. :	71607-32-4	MDL No. :	MFCD00151034
Formula :	C20H20O9	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	404.37	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.2
Num. rotatable bonds :	9
Num. H-bond acceptors :	9.0
Num. H-bond donors :	3.0
Molar Refractivity :	99.47
TPSA :	136.43 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.86
Log Po/w (XLOGP3) :	2.84
Log Po/w (WLOGP) :	2.16
Log Po/w (MLOGP) :	1.6
Log Po/w (SILICOS-IT) :	2.51
Consensus Log Po/w :	2.19

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.85
Solubility :	0.0573 mg/ml ; 0.000142 mol/l
Class :	Soluble
Log S (Ali) :	-5.36
Solubility :	0.00175 mg/ml ; 0.00000433 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.85
Solubility :	0.0578 mg/ml ; 0.000143 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.71

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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