4H-Cyclopenta[1,2-b:5,4-b']dithiophene

Introduction

CAS No. :	389-58-2	MDL No. :	MFCD20133900
Formula :	C9H6S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UITASDKJJNYORO-UHFFFAOYSA-N
M.W :	178.27	Pubchem ID :	136232
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.11
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.64
TPSA :	56.48 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.32
Log Po/w (XLOGP3) :	2.98
Log Po/w (WLOGP) :	3.38
Log Po/w (MLOGP) :	2.69
Log Po/w (SILICOS-IT) :	5.37
Consensus Log Po/w :	3.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.5
Solubility :	0.057 mg/ml ; 0.00032 mol/l
Class :	Soluble
Log S (Ali) :	-3.83
Solubility :	0.0264 mg/ml ; 0.000148 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.72
Solubility :	0.0338 mg/ml ; 0.00019 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.64

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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