(3S,4R)-4-(4-Fluorophenyl)-3-hydroxymethyl-1-methylpiperidine

Introduction

CAS No. :	105812-81-5	MDL No. :	MFCD06658161
Formula :	C13H18FNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CXRHUYYZISIIMT-AAEUAGOBSA-N
M.W :	223.29	Pubchem ID :	2734218
Synonyms :		Chemical Name :	(3S,4R)-4-(4-Fluorophenyl)-3-hydroxymethyl-1-methylpiperidine

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.54
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	66.07
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) :	-6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.42
Log Po/w (XLOGP3) :	1.82
Log Po/w (WLOGP) :	1.89
Log Po/w (MLOGP) :	2.42
Log Po/w (SILICOS-IT) :	2.45
Consensus Log Po/w :	2.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.52
Solubility :	0.68 mg/ml ; 0.00304 mol/l
Class :	Soluble
Log S (Ali) :	-1.93
Solubility :	2.61 mg/ml ; 0.0117 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.16
Solubility :	0.153 mg/ml ; 0.000685 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.35

Signal Word:	Danger	Class:	9
Precautionary Statements:	P501-P273-P270-P264-P280-P391-P301+P312+P330-P305+P351+P338+P310	UN#:	3077
Hazard Statements:	H302-H318-H411	Packing Group:	Ⅲ
GHS Pictogram:

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