3-(Bromomethyl)-2-chlorothiophene

Introduction

CAS No. :	40032-81-3	MDL No. :	MFCD06411087
Formula :	C5H4BrClS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MEOQMCFEBDERJS-UHFFFAOYSA-N
M.W :	211.51	Pubchem ID :	10932747
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 :	42.17
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) :	-5.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.25
Log Po/w (XLOGP3) :	3.12
Log Po/w (WLOGP) :	3.14
Log Po/w (MLOGP) :	2.7
Log Po/w (SILICOS-IT) :	4.19
Consensus Log Po/w :	3.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.51
Solubility :	0.0648 mg/ml ; 0.000307 mol/l
Class :	Soluble
Log S (Ali) :	-3.38
Solubility :	0.0878 mg/ml ; 0.000415 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.55
Solubility :	0.0602 mg/ml ; 0.000284 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.37

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P270-P271-P280-P303+P361+P353-P304+P340-P305+P351+P338-P310-P330-P331-P363-P403+P233-P501	UN#:	3265
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

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