41864-22-6 Di(1H-1,2,4-triazol-1-yl)methanone

Introduction

CAS No. :	41864-22-6	MDL No. :	MFCD00043399
Formula :	C5H4N6O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YHNUDLCUIKMNSN-UHFFFAOYSA-N
M.W :	164.12	Pubchem ID :	4393961
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	36.24
TPSA :	78.49 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) :	-7.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.6
Log Po/w (XLOGP3) :	0.06
Log Po/w (WLOGP) :	-0.61
Log Po/w (MLOGP) :	-0.35
Log Po/w (SILICOS-IT) :	-1.4
Consensus Log Po/w :	-0.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.38
Solubility :	6.84 mg/ml ; 0.0417 mol/l
Class :	Very soluble
Log S (Ali) :	-1.26
Solubility :	8.98 mg/ml ; 0.0547 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.13
Solubility :	121.0 mg/ml ; 0.735 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.16

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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