(R)-Piperazine-2-carboxylic acid dihydrochloride

Introduction

CAS No. :	126330-90-3	MDL No. :	MFCD03840829
Formula :	C5H12Cl2N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WNSDZBQLMGKPQS-RZFWHQLPSA-N
M.W :	203.07	Pubchem ID :	12680090
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	53.17
TPSA :	61.36 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) :	-8.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-1.91
Log Po/w (WLOGP) :	-0.53
Log Po/w (MLOGP) :	-2.71
Log Po/w (SILICOS-IT) :	-0.37
Consensus Log Po/w :	-1.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.17
Solubility :	301.0 mg/ml ; 1.48 mol/l
Class :	Highly soluble
Log S (Ali) :	1.14
Solubility :	2820.0 mg/ml ; 13.9 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.2
Solubility :	128.0 mg/ml ; 0.632 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.08

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:

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