2-((3-Cyano-4-(4-methoxyphenyl)-6-phenylpyridin-2-yl)thio)-N,N-dicyclohexylacetamide

Introduction

CAS No. :	332101-03-8	MDL No. :	MFCD01817480
Formula :	C33H37N3O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DHHBUBSIUKRFGF-UHFFFAOYSA-N
M.W :	539.73	Pubchem ID :	3125945
Synonyms :

Physicochemical Properties

Num. heavy atoms :	39
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.42
Num. rotatable bonds :	9
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	159.4
TPSA :	91.52 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.01
Log Po/w (XLOGP3) :	7.82
Log Po/w (WLOGP) :	7.88
Log Po/w (MLOGP) :	4.1
Log Po/w (SILICOS-IT) :	6.98
Consensus Log Po/w :	6.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.86
Solubility :	0.00000744 mg/ml ; 0.0000000138 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.59
Solubility :	0.000000139 mg/ml ; 0.0000000003 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.72
Solubility :	0.000000103 mg/ml ; 0.0000000002 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.26

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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