2-Chloro-3-nitrothiophene

Introduction

CAS No. :	5330-98-3	MDL No. :	MFCD00052159
Formula :	C4H2ClNO2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OFPRGOSJWUNETN-UHFFFAOYSA-N
M.W :	163.58	Pubchem ID :	220186
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.15
TPSA :	74.06 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) :	-5.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.4
Log Po/w (XLOGP3) :	2.39
Log Po/w (WLOGP) :	2.31
Log Po/w (MLOGP) :	1.19
Log Po/w (SILICOS-IT) :	1.17
Consensus Log Po/w :	1.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.71
Solubility :	0.323 mg/ml ; 0.00197 mol/l
Class :	Soluble
Log S (Ali) :	-3.59
Solubility :	0.0424 mg/ml ; 0.000259 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.65
Solubility :	3.63 mg/ml ; 0.0222 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.75

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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