2-Chloro-5-(chloromethyl)thiophene

Introduction

CAS No. :	23784-96-5	MDL No. :	MFCD00009764
Formula :	C5H4Cl2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MQTKXCOGYOYAMW-UHFFFAOYSA-N
M.W :	167.06	Pubchem ID :	583079
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.09
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) :	-5.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.16
Log Po/w (XLOGP3) :	2.99
Log Po/w (WLOGP) :	2.99
Log Po/w (MLOGP) :	2.53
Log Po/w (SILICOS-IT) :	4.15
Consensus Log Po/w :	2.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.16
Solubility :	0.117 mg/ml ; 0.000698 mol/l
Class :	Soluble
Log S (Ali) :	-3.25
Solubility :	0.0946 mg/ml ; 0.000566 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.3
Solubility :	0.0845 mg/ml ; 0.000506 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.43

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P260-P234-P264-P280-P390-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338-P310-P406-P405	UN#:	3265
Hazard Statements:	H314-H290	Packing Group:	Ⅱ
GHS Pictogram:

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