3,5-Dimethylpiperidine

Introduction

CAS No. :	35794-11-7	MDL No. :	MFCD00005996
Formula :	C7H15N	Boiling Point :	-
Linear Structure Formula :	C5H9N(CH3)2	InChI Key :	IDWRJRPUIXRFRX-UHFFFAOYSA-N
M.W :	113.20	Pubchem ID :	118259
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.37
TPSA :	12.03 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) :	-5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.11
Log Po/w (XLOGP3) :	1.52
Log Po/w (WLOGP) :	0.87
Log Po/w (MLOGP) :	1.49
Log Po/w (SILICOS-IT) :	1.6
Consensus Log Po/w :	1.52

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.5
Solubility :	3.58 mg/ml ; 0.0317 mol/l
Class :	Very soluble
Log S (Ali) :	-1.38
Solubility :	4.71 mg/ml ; 0.0416 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.57
Solubility :	3.02 mg/ml ; 0.0267 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.48

Signal Word:	Danger	Class:	3
Precautionary Statements:	P261-P305+P351+P338	UN#:	1993
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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