4-(3-(Methylsulfonyl)phenyl)-1-propylpiperidine

Introduction

CAS No. :	346688-38-8	MDL No. :	MFCD09835586
Formula :	C15H23NO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YGKUEOZJFIXDGI-UHFFFAOYSA-N
M.W :	281.41	Pubchem ID :	9795739
Synonyms :	ACR16;ASP2314;ACR16 compound;FR310826	Chemical Name :	4-(3-(Methylsulfonyl)phenyl)-1-propylpiperidine

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.6
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	82.85
TPSA :	45.76 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.83
Log Po/w (XLOGP3) :	2.63
Log Po/w (WLOGP) :	3.38
Log Po/w (MLOGP) :	2.56
Log Po/w (SILICOS-IT) :	2.6
Consensus Log Po/w :	2.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.21
Solubility :	0.173 mg/ml ; 0.000615 mol/l
Class :	Soluble
Log S (Ali) :	-3.24
Solubility :	0.161 mg/ml ; 0.000574 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.4
Solubility :	0.0113 mg/ml ; 0.0000401 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.25

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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