2-Chloro-3-methylthiophene

Introduction

CAS No. :	14345-97-2	MDL No. :	MFCD00130083
Formula :	C5H5ClS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KQFADYXPELMVHE-UHFFFAOYSA-N
M.W :	132.61	Pubchem ID :	84365
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
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 :	34.3
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) :	-5.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.09
Log Po/w (XLOGP3) :	2.93
Log Po/w (WLOGP) :	2.71
Log Po/w (MLOGP) :	2.18
Log Po/w (SILICOS-IT) :	3.67
Consensus Log Po/w :	2.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.04
Solubility :	0.122 mg/ml ; 0.000919 mol/l
Class :	Soluble
Log S (Ali) :	-3.18
Solubility :	0.0867 mg/ml ; 0.000654 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.63
Solubility :	0.307 mg/ml ; 0.00232 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.14

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P233-P240-P241-P242-P243-P264-P270-P280-P301+P312+P330-P303+P361+P353-P305+P351+P338+P310-P370+P378-P403+P235-P501	UN#:	1993
Hazard Statements:	H226-H302-H318	Packing Group:	Ⅲ
GHS Pictogram:

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