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

Introduction

CAS No. :	112809-25-3	MDL No. :	MFCD07368016
Formula :	C10H8N4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HQLYWHSJALKYOV-UHFFFAOYSA-N
M.W :	184.20	Pubchem ID :	7537616
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.1
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.49
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) :	-6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.55
Log Po/w (XLOGP3) :	0.93
Log Po/w (WLOGP) :	1.2
Log Po/w (MLOGP) :	0.77
Log Po/w (SILICOS-IT) :	1.28
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) :	-2.02
Solubility :	1.77 mg/ml ; 0.00961 mol/l
Class :	Soluble
Log S (Ali) :	-1.66
Solubility :	4.02 mg/ml ; 0.0218 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.05
Solubility :	0.166 mg/ml ; 0.000899 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.7

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

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