N-(4-(5-(Benzo[d][1,3]dioxol-5-yl)-3-methoxy-1H-1,2,4-triazol-1-yl)phenyl)-2-(phenylthio)acetamide

Introduction

CAS No. :	853625-60-2	MDL No. :	MFCD10687099
Formula :	C24H20N4O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QPGYAMIHXLCFTJ-UHFFFAOYSA-N
M.W :	460.51	Pubchem ID :	1029232
Synonyms :		Chemical Name :	N-(4-(5-(Benzo[d][1,3]dioxol-5-yl)-3-methoxy-1H-1,2,4-triazol-1-yl)phenyl)-2-(phenylthio)acetamide

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	23
Fraction Csp3 :	0.12
Num. rotatable bonds :	8
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	124.9
TPSA :	112.8 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.73
Log Po/w (XLOGP3) :	4.86
Log Po/w (WLOGP) :	4.21
Log Po/w (MLOGP) :	3.61
Log Po/w (SILICOS-IT) :	3.46
Consensus Log Po/w :	3.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.74
Solubility :	0.000829 mg/ml ; 0.0000018 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.96
Solubility :	0.0000501 mg/ml ; 0.000000109 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.85
Solubility :	0.0000065 mg/ml ; 0.0000000141 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.48

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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