3-(2H-1,2,3-Triazol-4-yl)benzonitrile

Introduction

CAS No. :	550364-01-7	MDL No. :	MFCD08275073
Formula :	C9H6N4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WTEOJKCYXGSBQC-UHFFFAOYSA-N
M.W :	170.17	Pubchem ID :	11275256
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.53
TPSA :	65.36 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) :	-6.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.9
Log Po/w (XLOGP3) :	0.98
Log Po/w (WLOGP) :	1.34
Log Po/w (MLOGP) :	0.46
Log Po/w (SILICOS-IT) :	2.01
Consensus Log Po/w :	1.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.07
Solubility :	1.44 mg/ml ; 0.00846 mol/l
Class :	Soluble
Log S (Ali) :	-1.94
Solubility :	1.95 mg/ml ; 0.0115 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.46
Solubility :	0.059 mg/ml ; 0.000347 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.4

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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