1-(4-(5'-Chloro-3,5-dimethyl-[2,4'-bipyridin]-2'-yl)piperazin-1-yl)-3-(methylsulfonyl)propan-1-one

Introduction

CAS No. :	1373615-35-0	MDL No. :	MFCD22420827
Formula :	C20H25ClN4O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BBVNTTZIOTWDSV-UHFFFAOYSA-N
M.W :	436.96	Pubchem ID :	56956240
Synonyms :		Chemical Name :	1-(4-(5'-Chloro-3,5-dimethyl-[2,4'-bipyridin]-2'-yl)piperazin-1-yl)-3-(methylsulfonyl)propan-1-one

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.45
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	122.25
TPSA :	91.85 Ų

Pharmacokinetics

GI absorption :	High
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) :	-7.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.77
Log Po/w (XLOGP3) :	1.84
Log Po/w (WLOGP) :	2.82
Log Po/w (MLOGP) :	1.44
Log Po/w (SILICOS-IT) :	3.1
Consensus Log Po/w :	2.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.62
Solubility :	0.105 mg/ml ; 0.000241 mol/l
Class :	Soluble
Log S (Ali) :	-3.39
Solubility :	0.178 mg/ml ; 0.000408 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.3
Solubility :	0.000218 mg/ml ; 0.0000005 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.42

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

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