1H-Benzo[d][1,2,3]triazole-1-carbonitrile

Introduction

CAS No. :	15328-32-2	MDL No. :	MFCD00134556
Formula :	C7H4N4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JPUHPGALPBINPO-UHFFFAOYSA-N
M.W :	144.13	Pubchem ID :	854385
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.54
TPSA :	54.5 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.38
Log Po/w (XLOGP3) :	1.28
Log Po/w (WLOGP) :	0.76
Log Po/w (MLOGP) :	0.79
Log Po/w (SILICOS-IT) :	0.46
Consensus Log Po/w :	0.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.15
Solubility :	1.03 mg/ml ; 0.00715 mol/l
Class :	Soluble
Log S (Ali) :	-2.02
Solubility :	1.36 mg/ml ; 0.00946 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.77
Solubility :	2.42 mg/ml ; 0.0168 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.05

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P280-P301+P310-P311	UN#:	3439
Hazard Statements:	H301-H311-H331	Packing Group:	Ⅲ
GHS Pictogram:

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