3-Chlorothiophene

Introduction

CAS No. :	17249-80-8	MDL No. :	MFCD00043887
Formula :	C4H3ClS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QUBJDMPBDURTJT-UHFFFAOYSA-N
M.W :	118.58	Pubchem ID :	87017
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	29.33
TPSA :	28.24 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
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) :	1.89
Log Po/w (XLOGP3) :	2.55
Log Po/w (WLOGP) :	2.4
Log Po/w (MLOGP) :	1.8
Log Po/w (SILICOS-IT) :	3.36
Consensus Log Po/w :	2.4

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.8
Solubility :	0.189 mg/ml ; 0.00159 mol/l
Class :	Soluble
Log S (Ali) :	-2.79
Solubility :	0.192 mg/ml ; 0.00162 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.23
Solubility :	0.697 mg/ml ; 0.00587 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.64

Signal Word:	Danger	Class:	3,8
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	2924
Hazard Statements:	H225-H302-H315-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

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