3-(Trifluoromethyl)pentanoic acid

Introduction

CAS No. :	115619-30-2	MDL No. :	MFCD20645428
Formula :	C6H9F3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UWBFKJIVHZZGHM-UHFFFAOYSA-N
M.W :	170.13	Pubchem ID :	14407062
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	32.92
TPSA :	37.3 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) :	-5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.42
Log Po/w (XLOGP3) :	1.99
Log Po/w (WLOGP) :	3.31
Log Po/w (MLOGP) :	1.79
Log Po/w (SILICOS-IT) :	1.63
Consensus Log Po/w :	2.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.88
Solubility :	2.22 mg/ml ; 0.013 mol/l
Class :	Very soluble
Log S (Ali) :	-2.4
Solubility :	0.678 mg/ml ; 0.00399 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.38
Solubility :	7.09 mg/ml ; 0.0417 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.78

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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