Dimethyl piperidine-2,3-dicarboxylate

Introduction

CAS No. :	23580-75-8	MDL No. :	MFCD12026413
Formula :	C9H15NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PSWDQUVZEXSBST-UHFFFAOYSA-N
M.W :	201.22	Pubchem ID :	15030794
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.78
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.55
TPSA :	64.63 Ų

Pharmacokinetics

GI absorption :	High
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) :	-7.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.33
Log Po/w (XLOGP3) :	0.1
Log Po/w (WLOGP) :	-0.68
Log Po/w (MLOGP) :	0.03
Log Po/w (SILICOS-IT) :	0.39
Consensus Log Po/w :	0.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.89
Solubility :	26.1 mg/ml ; 0.13 mol/l
Class :	Very soluble
Log S (Ali) :	-1.01
Solubility :	19.6 mg/ml ; 0.0972 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.02
Solubility :	19.3 mg/ml ; 0.0962 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.77

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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