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

Introduction

CAS No. :	104619-51-4	MDL No. :	MFCD10699388
Formula :	C7H7N5	Boiling Point :	-
Linear Structure Formula :	(C3H3N2)2CNH	InChI Key :	FKGQRXQOODICAT-UHFFFAOYSA-N
M.W :	161.16	Pubchem ID :	11355654
Synonyms :		Chemical Name :	Di(1H-imidazol-1-yl)methanimine

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.65
TPSA :	59.49 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) :	-7.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.86
Log Po/w (XLOGP3) :	0.17
Log Po/w (WLOGP) :	0.41
Log Po/w (MLOGP) :	-0.44
Log Po/w (SILICOS-IT) :	-0.44
Consensus Log Po/w :	0.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.43
Solubility :	5.97 mg/ml ; 0.0371 mol/l
Class :	Very soluble
Log S (Ali) :	-0.98
Solubility :	17.0 mg/ml ; 0.105 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.02
Solubility :	15.3 mg/ml ; 0.0951 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.32

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

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