2-(1-Piperidinyl)benzyl Alcohol

Introduction

CAS No. :	87066-94-2	MDL No. :	MFCD05864821
Formula :	C12H17NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XWFXVEQCVPXALT-UHFFFAOYSA-N
M.W :	191.27	Pubchem ID :	13021767
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	62.02
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) :	-6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.41
Log Po/w (XLOGP3) :	2.0
Log Po/w (WLOGP) :	1.64
Log Po/w (MLOGP) :	2.01
Log Po/w (SILICOS-IT) :	2.41
Consensus Log Po/w :	2.09

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.47
Solubility :	0.647 mg/ml ; 0.00338 mol/l
Class :	Soluble
Log S (Ali) :	-2.12
Solubility :	1.45 mg/ml ; 0.0076 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.95
Solubility :	0.213 mg/ml ; 0.00111 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.25

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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