1-(2-Chloro-4-cyclopropylphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid

Introduction

CAS No. :	1824708-16-8	MDL No. :	MFCD30478445
Formula :	C13H12ClN3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MPPXFIMRSPKELK-UHFFFAOYSA-N
M.W :	277.71	Pubchem ID :	118513275
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.31
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	70.76
TPSA :	68.01 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.08
Log Po/w (XLOGP3) :	3.15
Log Po/w (WLOGP) :	2.74
Log Po/w (MLOGP) :	2.66
Log Po/w (SILICOS-IT) :	2.4
Consensus Log Po/w :	2.6

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.78
Solubility :	0.0464 mg/ml ; 0.000167 mol/l
Class :	Soluble
Log S (Ali) :	-4.25
Solubility :	0.0157 mg/ml ; 0.0000565 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.53
Solubility :	0.0821 mg/ml ; 0.000296 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.35

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

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