Di(1H-imidazol-1-yl)methane

Introduction

CAS No. :	84661-56-3	MDL No. :	MFCD00159695
Formula :	C7H8N4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UYHHYFDKCLECEJ-UHFFFAOYSA-N
M.W :	148.17	Pubchem ID :	134811
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.06
TPSA :	35.64 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) :	-7.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.95
Log Po/w (XLOGP3) :	-0.07
Log Po/w (WLOGP) :	0.59
Log Po/w (MLOGP) :	-0.88
Log Po/w (SILICOS-IT) :	-0.08
Consensus Log Po/w :	0.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.26
Solubility :	8.23 mg/ml ; 0.0556 mol/l
Class :	Very soluble
Log S (Ali) :	-0.23
Solubility :	87.9 mg/ml ; 0.593 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.32
Solubility :	7.03 mg/ml ; 0.0474 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.18

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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