(S)-2-(4-(Methylsulfonyl)piperazin-1-yl)propan-1-ol

Introduction

CAS No. :	2381259-96-5	MDL No. :	MFCD32174208
Formula :	C8H18N2O3S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CQWZDNQPWZGQGY-QMMMGPOBSA-N
M.W :	222.31	Pubchem ID :	146012591
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	62.2
TPSA :	69.23 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) :	-8.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.71
Log Po/w (XLOGP3) :	-0.93
Log Po/w (WLOGP) :	-0.74
Log Po/w (MLOGP) :	-1.1
Log Po/w (SILICOS-IT) :	-0.92
Consensus Log Po/w :	-0.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.43
Solubility :	81.8 mg/ml ; 0.368 mol/l
Class :	Very soluble
Log S (Ali) :	-0.04
Solubility :	203.0 mg/ml ; 0.912 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.25
Solubility :	126.0 mg/ml ; 0.565 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.8

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

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