4-Chlorobenzo[b]thiophene

Introduction

CAS No. :	66490-33-3	MDL No. :	MFCD18451627
Formula :	C8H5ClS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YGYUMNQONHLLNC-UHFFFAOYSA-N
M.W :	168.64	Pubchem ID :	12398605
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.84
TPSA :	28.24 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.28
Log Po/w (XLOGP3) :	3.57
Log Po/w (WLOGP) :	3.55
Log Po/w (MLOGP) :	3.23
Log Po/w (SILICOS-IT) :	4.33
Consensus Log Po/w :	3.39

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.8
Solubility :	0.0267 mg/ml ; 0.000158 mol/l
Class :	Soluble
Log S (Ali) :	-3.85
Solubility :	0.0239 mg/ml ; 0.000142 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.95
Solubility :	0.0189 mg/ml ; 0.000112 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.19

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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