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

Introduction

CAS No. :	22882-41-3	MDL No. :	MFCD18796168
Formula :	C5H10N4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MDLFQCVYROBFIW-UHFFFAOYSA-N
M.W :	126.16	Pubchem ID :	2756463
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.6
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	35.37
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) :	-6.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.42
Log Po/w (XLOGP3) :	0.29
Log Po/w (WLOGP) :	0.52
Log Po/w (MLOGP) :	0.1
Log Po/w (SILICOS-IT) :	0.66
Consensus Log Po/w :	0.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.15
Solubility :	8.93 mg/ml ; 0.0708 mol/l
Class :	Very soluble
Log S (Ali) :	-1.27
Solubility :	6.75 mg/ml ; 0.0535 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.28
Solubility :	6.55 mg/ml ; 0.0519 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.22

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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