1-(4-Chlorophenyl)-2-(4-(4-fluorobenzyl)piperidin-1-yl)ethan-1-ol

Introduction

CAS No. :	119431-25-3	MDL No. :	MFCD00866651
Formula :	C20H23ClFNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GGUSQTSTQSHJAH-UHFFFAOYSA-N
M.W :	347.85	Pubchem ID :	60703
Synonyms :	SL-820715	Chemical Name :	1-(4-Chlorophenyl)-2-(4-(4-fluorobenzyl)piperidin-1-yl)ethan-1-ol

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.4
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	100.37
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) :	-5.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.83
Log Po/w (XLOGP3) :	4.54
Log Po/w (WLOGP) :	4.18
Log Po/w (MLOGP) :	4.34
Log Po/w (SILICOS-IT) :	5.04
Consensus Log Po/w :	4.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.9
Solubility :	0.00441 mg/ml ; 0.0000127 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.76
Solubility :	0.00611 mg/ml ; 0.0000176 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.55
Solubility :	0.0000985 mg/ml ; 0.000000283 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.04

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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