4,7-Di(thiophen-2-yl)benzo[c][1,2,5]thiadiazole

Introduction

CAS No. :	165190-76-1	MDL No. :	MFCD18252231
Formula :	C14H8N2S3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XGERJWSXTKVPSV-UHFFFAOYSA-N
M.W :	300.42	Pubchem ID :	396294
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	19
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	84.04
TPSA :	110.5 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.1
Log Po/w (XLOGP3) :	4.48
Log Po/w (WLOGP) :	5.15
Log Po/w (MLOGP) :	2.66
Log Po/w (SILICOS-IT) :	6.96
Consensus Log Po/w :	4.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.13
Solubility :	0.00221 mg/ml ; 0.00000736 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.52
Solubility :	0.0000906 mg/ml ; 0.000000302 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.16
Solubility :	0.000208 mg/ml ; 0.000000693 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.61

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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