24435-45-8 (S)-3,3,3-Trifluoro-2-hydroxy-2-methylpropanoic acid

Introduction

CAS No. :	24435-45-8	MDL No. :	MFCD03092898
Formula :	C4H5F3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CTGJACFEVDCYMC-VKHMYHEASA-N
M.W :	158.08	Pubchem ID :	7019028
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	24.5
TPSA :	57.53 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) :	-6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.52
Log Po/w (XLOGP3) :	0.47
Log Po/w (WLOGP) :	1.64
Log Po/w (MLOGP) :	0.21
Log Po/w (SILICOS-IT) :	0.36
Consensus Log Po/w :	0.64

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.98
Solubility :	16.4 mg/ml ; 0.104 mol/l
Class :	Very soluble
Log S (Ali) :	-1.25
Solubility :	8.95 mg/ml ; 0.0566 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.01
Solubility :	163.0 mg/ml ; 1.03 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.51

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P280-P303+P361+P353-P301+P330+P331-P304+P340+P310-P305+P351+P338+P310	UN#:	3261
Hazard Statements:	H314-H290	Packing Group:	Ⅲ
GHS Pictogram:

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