3-(1,2,4-Triazol-1-yl)aniline

Introduction

CAS No. :	176032-78-3	MDL No. :	MFCD08271899
Formula :	C8H8N4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QOHJDIAWBVPZFL-UHFFFAOYSA-N
M.W :	160.18	Pubchem ID :	23503656
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.76
TPSA :	56.73 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) :	-6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.28
Log Po/w (XLOGP3) :	0.98
Log Po/w (WLOGP) :	0.86
Log Po/w (MLOGP) :	0.76
Log Po/w (SILICOS-IT) :	0.31
Consensus Log Po/w :	0.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.06
Solubility :	1.39 mg/ml ; 0.00865 mol/l
Class :	Soluble
Log S (Ali) :	-1.76
Solubility :	2.79 mg/ml ; 0.0174 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.18
Solubility :	1.05 mg/ml ; 0.00655 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.86

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

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