4-(3-(Trifluoromethyl)phenyl)piperidin-4-ol hydrochloride

Introduction

CAS No. :	1683-49-4	MDL No. :	MFCD00044735
Formula :	C12H15ClF3NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SBKPKQORDCJPSQ-UHFFFAOYSA-N
M.W :	281.70	Pubchem ID :	197746
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	68.25
TPSA :	32.26 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.64
Log Po/w (WLOGP) :	3.74
Log Po/w (MLOGP) :	2.68
Log Po/w (SILICOS-IT) :	3.16
Consensus Log Po/w :	2.44

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.36
Solubility :	0.122 mg/ml ; 0.000432 mol/l
Class :	Soluble
Log S (Ali) :	-2.97
Solubility :	0.303 mg/ml ; 0.00108 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.14
Solubility :	0.0203 mg/ml ; 0.0000719 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.83

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

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