4-(Piperidin-1-ylmethyl)phenol

Introduction

CAS No. :	73152-41-7	MDL No. :	MFCD18453499
Formula :	C12H17NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BPCKWVMOXOYTQI-UHFFFAOYSA-N
M.W :	191.27	Pubchem ID :	11636972
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	62.16
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) :	-5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.41
Log Po/w (XLOGP3) :	2.25
Log Po/w (WLOGP) :	1.85
Log Po/w (MLOGP) :	2.01
Log Po/w (SILICOS-IT) :	2.41
Consensus Log Po/w :	2.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.63
Solubility :	0.45 mg/ml ; 0.00235 mol/l
Class :	Soluble
Log S (Ali) :	-2.38
Solubility :	0.799 mg/ml ; 0.00418 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 :	1.06

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338-P280	UN#:
Hazard Statements:	H319-H317	Packing Group:
GHS Pictogram:

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