3,5,7-Trifluoroadamantane-1-carboxylic acid

Introduction

CAS No. :	214557-89-8	MDL No. :	MFCD17215150
Formula :	C11H13F3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QBRDOUHHJWRTHN-UHFFFAOYSA-N
M.W :	234.22	Pubchem ID :	12036142
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.91
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.43
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) :	-6.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.37
Log Po/w (XLOGP3) :	1.73
Log Po/w (WLOGP) :	3.82
Log Po/w (MLOGP) :	2.9
Log Po/w (SILICOS-IT) :	3.11
Consensus Log Po/w :	2.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.32
Solubility :	1.13 mg/ml ; 0.00483 mol/l
Class :	Soluble
Log S (Ali) :	-2.13
Solubility :	1.74 mg/ml ; 0.00742 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.82
Solubility :	0.352 mg/ml ; 0.0015 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.52

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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