2-Cyclopropyl-5-iodo-1H-imidazole

Introduction

CAS No. :	761426-65-7	MDL No. :	MFCD28386135
Formula :	C21H29N3O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BUGIVUAOFKVFNR-UHFFFAOYSA-N
M.W :	234.04	Pubchem ID :	21985392
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.77
TPSA :	28.68 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.5
Log Po/w (XLOGP3) :	1.32
Log Po/w (WLOGP) :	1.83
Log Po/w (MLOGP) :	1.27
Log Po/w (SILICOS-IT) :	3.01
Consensus Log Po/w :	1.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.47
Solubility :	0.797 mg/ml ; 0.00341 mol/l
Class :	Soluble
Log S (Ali) :	-1.52
Solubility :	7.02 mg/ml ; 0.03 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.79
Solubility :	0.378 mg/ml ; 0.00161 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.76

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

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