5-Iodothiophene-2-carbonitrile

Introduction

CAS No. :	18945-81-8	MDL No. :	MFCD14584473
Formula :	C5H2INS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DCTRQPYCGCNWBN-UHFFFAOYSA-N
M.W :	235.05	Pubchem ID :	10857405
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.75
TPSA :	52.03 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) :	-6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.8
Log Po/w (XLOGP3) :	2.34
Log Po/w (WLOGP) :	2.22
Log Po/w (MLOGP) :	1.37
Log Po/w (SILICOS-IT) :	3.49
Consensus Log Po/w :	2.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.23
Solubility :	0.137 mg/ml ; 0.000583 mol/l
Class :	Soluble
Log S (Ali) :	-3.07
Solubility :	0.199 mg/ml ; 0.000847 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.71
Solubility :	0.458 mg/ml ; 0.00195 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.73

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H312-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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