1H-Benzo[d][1,2,3]triazol-1-amine

Introduction

CAS No. :	1614-12-6	MDL No. :	MFCD00132902
Formula :	C6H6N4	Boiling Point :	-
Linear Structure Formula :	C6H4N2N(NH2)	InChI Key :	JCXKHYLLVKZPKE-UHFFFAOYSA-N
M.W :	134.14	Pubchem ID :	1367
Synonyms :	ABT;3-Aminobenzotriazole;NSC 656987;NSC 114498;1-Benzotriazolylamine	Chemical Name :	1H-Benzo[d][1,2,3]triazol-1-amine

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	37.67
TPSA :	56.73 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) :	-6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.33
Log Po/w (XLOGP3) :	0.88
Log Po/w (WLOGP) :	0.15
Log Po/w (MLOGP) :	1.2
Log Po/w (SILICOS-IT) :	-0.16
Consensus Log Po/w :	0.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.89
Solubility :	1.72 mg/ml ; 0.0128 mol/l
Class :	Very soluble
Log S (Ali) :	-1.66
Solubility :	2.96 mg/ml ; 0.0221 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.32
Solubility :	6.41 mg/ml ; 0.0478 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.14

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

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