1,1,1-Trifluoro-6-phenylhex-5-ene-2,4-dione

Introduction

CAS No. :	18931-64-1	MDL No. :	MFCD00760722
Formula :	C12H9F3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CSOPVKUECMSWBR-VOTSOKGWSA-N
M.W :	242.19	Pubchem ID :	5340907
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.35
TPSA :	34.14 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.66
Log Po/w (XLOGP3) :	2.86
Log Po/w (WLOGP) :	3.94
Log Po/w (MLOGP) :	2.28
Log Po/w (SILICOS-IT) :	3.55
Consensus Log Po/w :	2.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.07
Solubility :	0.204 mg/ml ; 0.000842 mol/l
Class :	Soluble
Log S (Ali) :	-3.24
Solubility :	0.141 mg/ml ; 0.000581 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.68
Solubility :	0.0504 mg/ml ; 0.000208 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.37

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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