16494-36-3 2-Iodo-5-methylthiophene

Introduction

CAS No. :	16494-36-3	MDL No. :	MFCD00022492
Formula :	C5H5IS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NAZNQEXKAPLVKC-UHFFFAOYSA-N
M.W :	224.06	Pubchem ID :	140096
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 :	42.0
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) :	-5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.2
Log Po/w (XLOGP3) :	2.69
Log Po/w (WLOGP) :	2.66
Log Po/w (MLOGP) :	2.53
Log Po/w (SILICOS-IT) :	4.0
Consensus Log Po/w :	2.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.45
Solubility :	0.0791 mg/ml ; 0.000353 mol/l
Class :	Soluble
Log S (Ali) :	-2.94
Solubility :	0.26 mg/ml ; 0.00116 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.01
Solubility :	0.218 mg/ml ; 0.000975 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.57

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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