3-(3-(Cyclopentylthio)-5-(((2-methyl-4'-(methylsulfonyl)-[1,1'-biphenyl]-4-yl)oxy)methyl)-4H-1,2,4-t

Introduction

CAS No. :	1418013-75-8	MDL No. :	MFCD28009371
Formula :	C27H28N4O3S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UJGTUKMAJVCBIS-UHFFFAOYSA-N
M.W :	520.67	Pubchem ID :	71521142
Synonyms :	VCP Inhibitor III	Chemical Name :	3-(3-(Cyclopentylthio)-5-(((2-methyl-4'-(methylsulfonyl)-[1,1'-biphenyl]-4-yl)oxy)methyl)-4H-1,2,4-triazol-4-yl)pyridine

Physicochemical Properties

Num. heavy atoms :	36
Num. arom. heavy atoms :	23
Fraction Csp3 :	0.3
Num. rotatable bonds :	8
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	142.46
TPSA :	120.65 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.7
Log Po/w (XLOGP3) :	4.86
Log Po/w (WLOGP) :	6.58
Log Po/w (MLOGP) :	3.73
Log Po/w (SILICOS-IT) :	4.68
Consensus Log Po/w :	4.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.07
Solubility :	0.000438 mg/ml ; 0.000000842 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.13
Solubility :	0.0000388 mg/ml ; 0.0000000745 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.13
Solubility :	0.000000389 mg/ml ; 0.0000000007 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.98

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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