889940-13-0|3,3,3-Trifluoro-2,2-dimethylpropanoic acid

Introduction

CAS No. :	889940-13-0	MDL No. :	MFCD08445819
Formula :	C5H7F3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VMFSJVUPIXOCFO-UHFFFAOYSA-N
M.W :	156.10	Pubchem ID :	19867367
Synonyms :

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 :	27.85
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) :	-6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.14
Log Po/w (XLOGP3) :	1.77
Log Po/w (WLOGP) :	2.92
Log Po/w (MLOGP) :	1.45
Log Po/w (SILICOS-IT) :	1.12
Consensus Log Po/w :	1.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.79
Solubility :	2.53 mg/ml ; 0.0162 mol/l
Class :	Very soluble
Log S (Ali) :	-2.17
Solubility :	1.05 mg/ml ; 0.00674 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.95
Solubility :	17.6 mg/ml ; 0.112 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P271-P280-P301+P330+P331-P304+P340-P305+P351+P338-P310-P363-P403+P233-P501	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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