O-(5,6,7,8-Tetrahydronaphthalen-2-yl) (6-methoxypyridin-2-yl)(methyl)carbamothioate

Introduction

CAS No. :	88678-31-3	MDL No. :
Formula :	C18H20N2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VPHPQNGOVQYUMG-UHFFFAOYSA-N
M.W :	328.43	Pubchem ID :	3936
Synonyms :	Piritetrate;M-732	Chemical Name :	O-(5,6,7,8-Tetrahydronaphthalen-2-yl) (6-methoxypyridin-2-yl)(methyl)carbamothioate

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.33
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	96.17
TPSA :	66.68 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.57
Log Po/w (XLOGP3) :	4.89
Log Po/w (WLOGP) :	3.77
Log Po/w (MLOGP) :	3.22
Log Po/w (SILICOS-IT) :	4.38
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) :	-5.01
Solubility :	0.00319 mg/ml ; 0.0000097 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.03
Solubility :	0.000309 mg/ml ; 0.000000942 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.37
Solubility :	0.0014 mg/ml ; 0.00000428 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.19

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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