2,5-Dichloro-3-methylthiophene

Introduction

CAS No. :	17249-90-0	MDL No. :	MFCD00022490
Formula :	C5H4Cl2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BUWSFDLUTRHPBO-UHFFFAOYSA-N
M.W :	167.06	Pubchem ID :	268910
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.2
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.3
TPSA :	28.24 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) :	-4.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.36
Log Po/w (XLOGP3) :	3.89
Log Po/w (WLOGP) :	3.36
Log Po/w (MLOGP) :	2.8
Log Po/w (SILICOS-IT) :	4.29
Consensus Log Po/w :	3.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.79
Solubility :	0.0272 mg/ml ; 0.000163 mol/l
Class :	Soluble
Log S (Ali) :	-4.18
Solubility :	0.011 mg/ml ; 0.0000659 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.28
Solubility :	0.0881 mg/ml ; 0.000527 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.27

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P280-P301+P310+P330-P305+P351+P338+P310	UN#:	2810
Hazard Statements:	H301-H318	Packing Group:	Ⅲ
GHS Pictogram:

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