(S)-1-((1-Methylpyrrolidin-2-yl)methyl)piperidine

Introduction

CAS No. :	84466-85-3	MDL No. :	MFCD18642280
Formula :	C11H22N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VCVPSRADUBPOKJ-NSHDSACASA-N
M.W :	182.31	Pubchem ID :	11126915
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	64.38
TPSA :	6.48 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.84
Log Po/w (XLOGP3) :	1.7
Log Po/w (WLOGP) :	0.8
Log Po/w (MLOGP) :	1.81
Log Po/w (SILICOS-IT) :	1.75
Consensus Log Po/w :	1.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.91
Solubility :	2.25 mg/ml ; 0.0123 mol/l
Class :	Very soluble
Log S (Ali) :	-1.45
Solubility :	6.45 mg/ml ; 0.0354 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.61
Solubility :	4.46 mg/ml ; 0.0245 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.04

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

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