1-(4-Trifluoromethylphenyl)piperidine-4-carboxylic acid

Introduction

CAS No. :	607354-69-8	MDL No. :	MFCD05864757
Formula :	C13H14F3NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CZYGUSOIAORVRC-UHFFFAOYSA-N
M.W :	273.25	Pubchem ID :	11033023
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	67.47
TPSA :	40.54 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) :	-5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.99
Log Po/w (XLOGP3) :	2.95
Log Po/w (WLOGP) :	3.78
Log Po/w (MLOGP) :	2.79
Log Po/w (SILICOS-IT) :	2.5
Consensus Log Po/w :	2.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.43
Solubility :	0.102 mg/ml ; 0.000373 mol/l
Class :	Soluble
Log S (Ali) :	-3.46
Solubility :	0.0939 mg/ml ; 0.000344 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.15
Solubility :	0.193 mg/ml ; 0.000706 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.99

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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