2-Iodobenzo[d]thiazole

Introduction

CAS No. :	1123-99-5	MDL No. :	MFCD00971971
Formula :	C7H4INS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WTKCRPLRJZZCMJ-UHFFFAOYSA-N
M.W :	261.08	Pubchem ID :	827981
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.34
TPSA :	41.13 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) :	-5.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.16
Log Po/w (XLOGP3) :	3.28
Log Po/w (WLOGP) :	2.9
Log Po/w (MLOGP) :	2.42
Log Po/w (SILICOS-IT) :	4.16
Consensus Log Po/w :	2.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.19
Solubility :	0.0168 mg/ml ; 0.0000644 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.82
Solubility :	0.0396 mg/ml ; 0.000152 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.92
Solubility :	0.0312 mg/ml ; 0.000119 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.27

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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