303977-18-6 1-(4-Nitrophenyl)piperidin-4-yl methanesulfonate

Introduction

CAS No. :	303977-18-6	MDL No. :	MFCD28405561
Formula :	C12H16N2O5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XEXKLYWORMEHAP-UHFFFAOYSA-N
M.W :	300.33	Pubchem ID :	22494745
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	79.57
TPSA :	100.81 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.0
Log Po/w (XLOGP3) :	1.85
Log Po/w (WLOGP) :	2.24
Log Po/w (MLOGP) :	0.76
Log Po/w (SILICOS-IT) :	-1.25
Consensus Log Po/w :	1.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.83
Solubility :	0.449 mg/ml ; 0.00149 mol/l
Class :	Soluble
Log S (Ali) :	-3.59
Solubility :	0.0776 mg/ml ; 0.000258 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.31
Solubility :	1.46 mg/ml ; 0.00485 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.85

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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