112282-24-3 2-(3,4-Dichlorophenyl)-1-(2-(pyrrolidin-1-ylmethyl)piperidin-1-yl)ethanone hydrochloride

Introduction

CAS No. :	112282-24-3	MDL No. :	MFCD00672679
Formula :	C18H25Cl3N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NGVLSOWJSUUYDE-UHFFFAOYSA-N
M.W :	391.76	Pubchem ID :	11315337
Synonyms :		Chemical Name :	2-(3,4-Dichlorophenyl)-1-(2-(pyrrolidin-1-ylmethyl)piperidin-1-yl)ethanone hydrochloride

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.61
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	110.86
TPSA :	23.55 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.81
Log Po/w (WLOGP) :	4.05
Log Po/w (MLOGP) :	3.92
Log Po/w (SILICOS-IT) :	4.33
Consensus Log Po/w :	3.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.15
Solubility :	0.00275 mg/ml ; 0.00000701 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.04
Solubility :	0.0036 mg/ml ; 0.00000918 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.28
Solubility :	0.00204 mg/ml ; 0.0000052 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.84

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

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine