3-Methyl-[1,2,4]triazolo[4,3-a]pyridin-6-amine

Introduction

CAS No. :	1082428-27-0	MDL No. :	MFCD11597181
Formula :	C7H8N4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZGMBAAKNRODXAK-UHFFFAOYSA-N
M.W :	148.17	Pubchem ID :	28317400
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.14
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.36
TPSA :	56.21 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.13
Log Po/w (XLOGP3) :	0.89
Log Po/w (WLOGP) :	0.63
Log Po/w (MLOGP) :	0.06
Log Po/w (SILICOS-IT) :	0.18
Consensus Log Po/w :	0.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.92
Solubility :	1.76 mg/ml ; 0.0119 mol/l
Class :	Very soluble
Log S (Ali) :	-1.66
Solubility :	3.28 mg/ml ; 0.0221 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.72
Solubility :	2.82 mg/ml ; 0.019 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.88

Signal Word:	Warning	Class:
Precautionary Statements:	P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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