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

Introduction

CAS No. :	90111-72-1	MDL No. :	MFCD00755379
Formula :	C8H14N4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MHKYLXXPZPFWRK-UHFFFAOYSA-N
M.W :	166.22	Pubchem ID :	3162005
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.75
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	47.67
TPSA :	67.59 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.97
Log Po/w (XLOGP3) :	1.84
Log Po/w (WLOGP) :	1.44
Log Po/w (MLOGP) :	0.76
Log Po/w (SILICOS-IT) :	1.46
Consensus Log Po/w :	1.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.27
Solubility :	0.888 mg/ml ; 0.00534 mol/l
Class :	Soluble
Log S (Ali) :	-2.88
Solubility :	0.219 mg/ml ; 0.00132 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.93
Solubility :	1.94 mg/ml ; 0.0117 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.57

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

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