4,6-Dimethyl-2-thioxo-1,2-dihydropyridine-3-carbonitrile

Introduction

CAS No. :	54585-47-6	MDL No. :	MFCD00186534
Formula :	C8H8N2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CZRHEROEPICLRO-UHFFFAOYSA-N
M.W :	164.23	Pubchem ID :	676510
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.27
TPSA :	71.67 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.84
Log Po/w (XLOGP3) :	1.02
Log Po/w (WLOGP) :	2.23
Log Po/w (MLOGP) :	0.37
Log Po/w (SILICOS-IT) :	3.81
Consensus Log Po/w :	1.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.9
Solubility :	2.05 mg/ml ; 0.0125 mol/l
Class :	Very soluble
Log S (Ali) :	-2.11
Solubility :	1.26 mg/ml ; 0.00768 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.99
Solubility :	0.169 mg/ml ; 0.00103 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.01

Signal Word:	Danger	Class:	8,6.1
Precautionary Statements:	P280-P301+P310-P305+P351+P338	UN#:	2923
Hazard Statements:	H301-H318	Packing Group:	Ⅲ
GHS Pictogram:

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