955979-06-3 (R)-tert-Butyl 2-isopropylpiperazine-1-carboxylate hydrochloride

Introduction

CAS No. :	955979-06-3	MDL No. :	MFCD11101215
Formula :	C12H25ClN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ILEMLVIGGJLCHC-PPHPATTJSA-N
M.W :	264.79	Pubchem ID :	45072240
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.92
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	79.89
TPSA :	41.57 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.65
Log Po/w (WLOGP) :	1.89
Log Po/w (MLOGP) :	1.71
Log Po/w (SILICOS-IT) :	1.19
Consensus Log Po/w :	1.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.89
Solubility :	0.343 mg/ml ; 0.0013 mol/l
Class :	Soluble
Log S (Ali) :	-3.17
Solubility :	0.177 mg/ml ; 0.00067 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.88
Solubility :	3.51 mg/ml ; 0.0133 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.94

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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