40985-58-8 Thieno[3,2-b]thiophene-2-carbonitrile

Introduction

CAS No. :	40985-58-8	MDL No. :	MFCD08059461
Formula :	C7H3NS2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UPRBPGCXCNBTQH-UHFFFAOYSA-N
M.W :	165.24	Pubchem ID :	55252708
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	8
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.42
TPSA :	80.27 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.99
Log Po/w (XLOGP3) :	2.76
Log Po/w (WLOGP) :	2.83
Log Po/w (MLOGP) :	1.46
Log Po/w (SILICOS-IT) :	4.31
Consensus Log Po/w :	2.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.2
Solubility :	0.105 mg/ml ; 0.000638 mol/l
Class :	Soluble
Log S (Ali) :	-4.1
Solubility :	0.0131 mg/ml ; 0.0000793 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.69
Solubility :	0.338 mg/ml ; 0.00205 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.55

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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