1-Phenyl-1H-1,2,4-triazole

Introduction

CAS No. :	13423-60-4	MDL No. :	MFCD01076193
Formula :	C8H7N3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CGRLXLHYYDSTKR-UHFFFAOYSA-N
M.W :	145.16	Pubchem ID :	83432
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.36
TPSA :	30.71 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) :	-6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.65
Log Po/w (XLOGP3) :	1.66
Log Po/w (WLOGP) :	1.27
Log Po/w (MLOGP) :	1.35
Log Po/w (SILICOS-IT) :	1.09
Consensus Log Po/w :	1.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.46
Solubility :	0.504 mg/ml ; 0.00347 mol/l
Class :	Soluble
Log S (Ali) :	-1.92
Solubility :	1.75 mg/ml ; 0.0121 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.53
Solubility :	0.427 mg/ml ; 0.00294 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.35

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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