54230-60-3 1-((2,4,6-Triisopropylphenyl)sulfonyl)-1H-1,2,4-triazole

Introduction

CAS No. :	54230-60-3	MDL No. :	MFCD00014089
Formula :	C17H25N3O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BKJMMUUBRUWPPQ-UHFFFAOYSA-N
M.W :	335.46	Pubchem ID :	688654
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.53
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	92.83
TPSA :	73.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.14
Log Po/w (XLOGP3) :	4.61
Log Po/w (WLOGP) :	4.97
Log Po/w (MLOGP) :	3.87
Log Po/w (SILICOS-IT) :	2.93
Consensus Log Po/w :	3.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.85
Solubility :	0.00476 mg/ml ; 0.0000142 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.87
Solubility :	0.00045 mg/ml ; 0.00000134 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.92
Solubility :	0.00404 mg/ml ; 0.0000121 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.63

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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