[1,2,4]Triazolo[4,3-a]pyridin-7-amine hydrochloride

Introduction

CAS No. :	1598386-14-1	MDL No. :	MFCD27996806
Formula :	C6H7ClN4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AEUXXLQIBZNQNK-UHFFFAOYSA-N
M.W :	170.60	Pubchem ID :	73554847
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
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 :	44.36
TPSA :	56.21 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) :	-6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.29
Log Po/w (WLOGP) :	1.12
Log Po/w (MLOGP) :	0.47
Log Po/w (SILICOS-IT) :	-0.2
Consensus Log Po/w :	0.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.32
Solubility :	0.824 mg/ml ; 0.00483 mol/l
Class :	Soluble
Log S (Ali) :	-2.07
Solubility :	1.45 mg/ml ; 0.00851 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.32
Solubility :	8.15 mg/ml ; 0.0478 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.73

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

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