5-Phenyl-1H-1,2,4-triazol-3-amine

Introduction

CAS No. :	4922-98-9	MDL No. :	MFCD00086332
Formula :	C8H8N4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GHUDJFJZFUVPIQ-UHFFFAOYSA-N
M.W :	160.18	Pubchem ID :	95778
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 :	2.0
Molar Refractivity :	46.22
TPSA :	67.59 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.01
Log Po/w (XLOGP3) :	1.53
Log Po/w (WLOGP) :	1.06
Log Po/w (MLOGP) :	1.17
Log Po/w (SILICOS-IT) :	1.35
Consensus Log Po/w :	1.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.41
Solubility :	0.624 mg/ml ; 0.0039 mol/l
Class :	Soluble
Log S (Ali) :	-2.56
Solubility :	0.443 mg/ml ; 0.00277 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.01
Solubility :	0.157 mg/ml ; 0.000979 mol/l
Class :	Soluble

Medicinal Chemistry

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

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

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