4-Chloro-5-(1-methyl-3,4-dihydroisoquinolin-2(1H)-yl)-3H-1,2-dithiol-3-one

Introduction

CAS No. :	135330-08-4	MDL No. :	MFCD00879121
Formula :	C13H12ClNOS2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BEJJGVDFQORITE-UHFFFAOYSA-N
M.W :	297.82	Pubchem ID :	126203
Synonyms :		Chemical Name :	4-Chloro-5-(1-methyl-3,4-dihydroisoquinolin-2(1H)-yl)-3H-1,2-dithiol-3-one

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.31
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	82.76
TPSA :	76.79 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.76
Log Po/w (XLOGP3) :	3.67
Log Po/w (WLOGP) :	3.24
Log Po/w (MLOGP) :	2.52
Log Po/w (SILICOS-IT) :	5.43
Consensus Log Po/w :	3.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.38
Solubility :	0.0123 mg/ml ; 0.0000412 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.97
Solubility :	0.00318 mg/ml ; 0.0000107 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.71
Solubility :	0.00585 mg/ml ; 0.0000196 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.25

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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