1-(6-Chloropyrimidin-4-yl)-1H-1,2,4-triazol-3-amine

Introduction

CAS No. :	1260850-75-6	MDL No. :	MFCD11109850
Formula :	C6H5ClN6	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XIKSHUKWERTAED-UHFFFAOYSA-N
M.W :	196.60	Pubchem ID :	55264150
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.36
TPSA :	82.51 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) :	-6.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.36
Log Po/w (XLOGP3) :	0.89
Log Po/w (WLOGP) :	0.3
Log Po/w (MLOGP) :	-0.13
Log Po/w (SILICOS-IT) :	0.01
Consensus Log Po/w :	0.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.18
Solubility :	1.3 mg/ml ; 0.00661 mol/l
Class :	Soluble
Log S (Ali) :	-2.21
Solubility :	1.22 mg/ml ; 0.0062 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.07
Solubility :	1.67 mg/ml ; 0.00849 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.24

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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