1-Chloro-3-(2-methyl-5-nitro-1H-imidazol-1-yl)propan-2-ol

Introduction

CAS No. :	16773-42-5	MDL No. :	MFCD00057960
Formula :	C7H10ClN3O3	Boiling Point :	-
Linear Structure Formula :	NO2CCHNC(CH3)N(CH2CH(OH)CH2Cl)	InChI Key :	IPWKIXLWTCNBKN-UHFFFAOYSA-N
M.W :	219.63	Pubchem ID :	28061
Synonyms :	Ro 7-0207;NSC 95075;Tiberal;(±)-Ornidazole	Chemical Name :	1-Chloro-3-(2-methyl-5-nitro-1H-imidazol-1-yl)propan-2-ol

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.57
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.85
TPSA :	83.87 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) :	-7.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.29
Log Po/w (XLOGP3) :	0.6
Log Po/w (WLOGP) :	0.7
Log Po/w (MLOGP) :	-0.1
Log Po/w (SILICOS-IT) :	-0.92
Consensus Log Po/w :	0.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.58
Solubility :	5.78 mg/ml ; 0.0263 mol/l
Class :	Very soluble
Log S (Ali) :	-1.94
Solubility :	2.55 mg/ml ; 0.0116 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.08
Solubility :	18.1 mg/ml ; 0.0822 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.92

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

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