4-(2-(5-Nitro-1H-imidazol-1-yl)ethyl)morpholine

Introduction

CAS No. :	6506-37-2	MDL No. :	MFCD00866796
Formula :	C9H14N4O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MDJFHRLTPRPZLY-UHFFFAOYSA-N
M.W :	226.23	Pubchem ID :	23009
Synonyms :	K-1900;Acterol;NSC 107524;Nitrimidazine;Naxogin;Naxofem	Chemical Name :	4-(2-(5-Nitro-1H-imidazol-1-yl)ethyl)morpholine

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.67
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	62.13
TPSA :	76.11 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) :	-7.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.75
Log Po/w (XLOGP3) :	0.07
Log Po/w (WLOGP) :	-0.26
Log Po/w (MLOGP) :	0.23
Log Po/w (SILICOS-IT) :	-1.58
Consensus Log Po/w :	0.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.25
Solubility :	12.6 mg/ml ; 0.0557 mol/l
Class :	Very soluble
Log S (Ali) :	-1.22
Solubility :	13.6 mg/ml ; 0.06 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.79
Solubility :	36.4 mg/ml ; 0.161 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.47

Signal Word:	Danger	Class:	9
Precautionary Statements:	P501-P273-P260-P270-P264-P280-P391-P314-P337+P313-P305+P351+P338-P301+P312+P330	UN#:	3077
Hazard Statements:	H302-H319-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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