36157-40-1|3-Acetyl-2,5-dichlorothiophene

Introduction

CAS No. :	36157-40-1	MDL No. :	MFCD00014522
Formula :	C6H4Cl2OS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GYFDNIRENHZKGR-UHFFFAOYSA-N
M.W :	195.07	Pubchem ID :	118920
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.53
TPSA :	45.31 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.04
Log Po/w (XLOGP3) :	3.21
Log Po/w (WLOGP) :	3.26
Log Po/w (MLOGP) :	1.97
Log Po/w (SILICOS-IT) :	4.11
Consensus Log Po/w :	2.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.38
Solubility :	0.0821 mg/ml ; 0.000421 mol/l
Class :	Soluble
Log S (Ali) :	-3.83
Solubility :	0.0286 mg/ml ; 0.000147 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.24
Solubility :	0.113 mg/ml ; 0.000578 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.41

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H312-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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