1030377-21-9 (S)-1-Boc-2-(Hydroxymethyl)piperazine

Introduction

CAS No. :	1030377-21-9	MDL No. :	MFCD07772093
Formula :	C10H20N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BCPPNDHZUPIXJM-QMMMGPOBSA-N
M.W :	216.28	Pubchem ID :	22884145
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	64.47
TPSA :	61.8 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) :	-7.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.98
Log Po/w (XLOGP3) :	-0.16
Log Po/w (WLOGP) :	-0.57
Log Po/w (MLOGP) :	0.03
Log Po/w (SILICOS-IT) :	0.01
Consensus Log Po/w :	0.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.82
Solubility :	33.0 mg/ml ; 0.153 mol/l
Class :	Very soluble
Log S (Ali) :	-0.68
Solubility :	44.9 mg/ml ; 0.208 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.88
Solubility :	28.2 mg/ml ; 0.131 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.91

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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