764667-64-3|5-(1-Hydroxy-2-(2,4,5-trifluorophenyl)ethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione

Introduction

CAS No. :	764667-64-3	MDL No. :	MFCD12407134
Formula :	C14H11F3O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	COUGIGFQGFTRPG-UHFFFAOYSA-N
M.W :	316.23	Pubchem ID :	54711477
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	2
Num. H-bond acceptors :	8.0
Num. H-bond donors :	1.0
Molar Refractivity :	66.52
TPSA :	72.83 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.38
Log Po/w (XLOGP3) :	3.34
Log Po/w (WLOGP) :	3.56
Log Po/w (MLOGP) :	2.68
Log Po/w (SILICOS-IT) :	3.62
Consensus Log Po/w :	3.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.97
Solubility :	0.0335 mg/ml ; 0.000106 mol/l
Class :	Soluble
Log S (Ali) :	-4.55
Solubility :	0.00898 mg/ml ; 0.0000284 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.21
Solubility :	0.0196 mg/ml ; 0.0000621 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	5.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.04

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:

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