681508-70-3 1-(4-Trifluoromethylphenyl)piperidin-4-ol

Introduction

CAS No. :	681508-70-3	MDL No. :	MFCD05864752
Formula :	C12H14F3NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KKEZLXOOIIFZGD-UHFFFAOYSA-N
M.W :	245.24	Pubchem ID :	22097674
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	62.05
TPSA :	23.47 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.27
Log Po/w (XLOGP3) :	2.8
Log Po/w (WLOGP) :	3.44
Log Po/w (MLOGP) :	2.68
Log Po/w (SILICOS-IT) :	2.6
Consensus Log Po/w :	2.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.25
Solubility :	0.137 mg/ml ; 0.000558 mol/l
Class :	Soluble
Log S (Ali) :	-2.95
Solubility :	0.275 mg/ml ; 0.00112 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.21
Solubility :	0.152 mg/ml ; 0.000618 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.9

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

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