5-Chloro-6-iodo-1H-benzo[d]imidazole-2(3H)-thione

Introduction

CAS No. :	1219741-21-5	MDL No. :	MFCD24387216
Formula :	C7H4ClIN2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FJNJNKYIEBHLNS-UHFFFAOYSA-N
M.W :	310.54	Pubchem ID :	57481468
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	2.0
Molar Refractivity :	61.21
TPSA :	63.67 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.95
Log Po/w (XLOGP3) :	2.44
Log Po/w (WLOGP) :	3.48
Log Po/w (MLOGP) :	2.39
Log Po/w (SILICOS-IT) :	5.21
Consensus Log Po/w :	3.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.86
Solubility :	0.0431 mg/ml ; 0.000139 mol/l
Class :	Soluble
Log S (Ali) :	-3.42
Solubility :	0.118 mg/ml ; 0.00038 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.57
Solubility :	0.00832 mg/ml ; 0.0000268 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.04

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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