5317-33-9|3-(4-Methylpiperazin-1-yl)propan-1-ol

Introduction

CAS No. :	5317-33-9	MDL No. :	MFCD00009781
Formula :	C8H18N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JKRSQNBRNIYETC-UHFFFAOYSA-N
M.W :	158.24	Pubchem ID :	79208
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.24
TPSA :	26.71 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-7.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.14
Log Po/w (XLOGP3) :	-0.25
Log Po/w (WLOGP) :	-1.15
Log Po/w (MLOGP) :	0.02
Log Po/w (SILICOS-IT) :	0.36
Consensus Log Po/w :	0.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.47
Solubility :	54.2 mg/ml ; 0.342 mol/l
Class :	Very soluble
Log S (Ali) :	0.15
Solubility :	222.0 mg/ml ; 1.4 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.68
Solubility :	33.4 mg/ml ; 0.211 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.51

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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