2-Methyl-4-(piperazin-1-yl)butan-2-ol

Introduction

CAS No. :	369626-03-9	MDL No. :	MFCD02684165
Formula :	C9H20N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YBASWHAGJKHKTN-UHFFFAOYSA-N
M.W :	172.27	Pubchem ID :	12052275
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	57.99
TPSA :	35.5 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.26
Log Po/w (XLOGP3) :	-0.1
Log Po/w (WLOGP) :	-0.71
Log Po/w (MLOGP) :	0.34
Log Po/w (SILICOS-IT) :	0.82
Consensus Log Po/w :	0.52

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.65
Solubility :	38.8 mg/ml ; 0.225 mol/l
Class :	Very soluble
Log S (Ali) :	-0.19
Solubility :	110.0 mg/ml ; 0.641 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.43
Solubility :	6.4 mg/ml ; 0.0372 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.56

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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