3,3,3-Trifluoropropylene carbonate

Introduction

CAS No. :	167951-80-6	MDL No. :	MFCD02183522
Formula :	C4H3F3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GKZFQPGIDVGTLZ-UHFFFAOYSA-N
M.W :	156.06	Pubchem ID :	3547310
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	1
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	22.18
TPSA :	35.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.08
Log Po/w (XLOGP3) :	0.34
Log Po/w (WLOGP) :	2.34
Log Po/w (MLOGP) :	0.22
Log Po/w (SILICOS-IT) :	1.48
Consensus Log Po/w :	1.09

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.96
Solubility :	17.3 mg/ml ; 0.111 mol/l
Class :	Very soluble
Log S (Ali) :	-0.65
Solubility :	34.9 mg/ml ; 0.224 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.72
Solubility :	29.7 mg/ml ; 0.19 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.43

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

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