Ethyl 6-((4,4-dimethylthiochroman-6-yl)ethynyl)nicotinate

Introduction

CAS No. :	118292-40-3	MDL No. :	MFCD00867628
Formula :	C21H21NO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OGQICQVSFDPSEI-UHFFFAOYSA-N
M.W :	351.46	Pubchem ID :	5381
Synonyms :	AGN 190168	Chemical Name :	Ethyl 6-((4,4-dimethylthiochroman-6-yl)ethynyl)nicotinate

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	101.62
TPSA :	64.49 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.04
Log Po/w (XLOGP3) :	4.9
Log Po/w (WLOGP) :	4.51
Log Po/w (MLOGP) :	4.0
Log Po/w (SILICOS-IT) :	5.6
Consensus Log Po/w :	4.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.26
Solubility :	0.00192 mg/ml ; 0.00000545 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.99
Solubility :	0.000359 mg/ml ; 0.00000102 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.77
Solubility :	0.0000598 mg/ml ; 0.00000017 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.39

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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