5-Chloro-1-methyl-4-nitroimidazole

Introduction

CAS No. :	4897-25-0	MDL No. :	MFCD00233664
Formula :	C4H4ClN3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OSJUNMSWBBOTQU-UHFFFAOYSA-N
M.W :	161.55	Pubchem ID :	21010
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	37.32
TPSA :	63.64 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.02
Log Po/w (XLOGP3) :	0.3
Log Po/w (WLOGP) :	0.98
Log Po/w (MLOGP) :	-0.49
Log Po/w (SILICOS-IT) :	-0.97
Consensus Log Po/w :	0.17

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.33
Solubility :	7.48 mg/ml ; 0.0463 mol/l
Class :	Very soluble
Log S (Ali) :	-1.2
Solubility :	10.2 mg/ml ; 0.0632 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.78
Solubility :	26.6 mg/ml ; 0.164 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.06

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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