1-(Trifluoromethyl)cyclopropanecarboxylic acid

Introduction

CAS No. :	277756-46-4	MDL No. :	MFCD03093070
Formula :	C5H5F3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SKCBKBCACWDALV-UHFFFAOYSA-N
M.W :	154.09	Pubchem ID :	2778306
Synonyms :		Chemical Name :	1-(Trifluoromethyl)cyclopropanecarboxylic acid

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	25.74
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) :	-6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.09
Log Po/w (XLOGP3) :	1.18
Log Po/w (WLOGP) :	2.61
Log Po/w (MLOGP) :	1.06
Log Po/w (SILICOS-IT) :	1.56
Consensus Log Po/w :	1.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.41
Solubility :	6.04 mg/ml ; 0.0392 mol/l
Class :	Very soluble
Log S (Ali) :	-1.56
Solubility :	4.25 mg/ml ; 0.0276 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.94
Solubility :	17.6 mg/ml ; 0.114 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.08

Signal Word:	Danger	Class:	8,6.1
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	2923
Hazard Statements:	H301-H314	Packing Group:	Ⅱ
GHS Pictogram:

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