2-(3-Iodopropyl)thiophene

Introduction

CAS No. :	854625-59-5	MDL No. :	MFCD27930039
Formula :	C7H9IS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LXNKVDHVPNGONF-UHFFFAOYSA-N
M.W :	252.12	Pubchem ID :	21705995
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.43
Num. rotatable bonds :	3
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.86
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 :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.41
Log Po/w (XLOGP3) :	3.98
Log Po/w (WLOGP) :	3.12
Log Po/w (MLOGP) :	2.91
Log Po/w (SILICOS-IT) :	4.42
Consensus Log Po/w :	3.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.12
Solubility :	0.019 mg/ml ; 0.0000752 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.27
Solubility :	0.0134 mg/ml ; 0.0000532 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.83
Solubility :	0.0369 mg/ml ; 0.000146 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.21

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P260-P270-P264-P280-P303+P361+P353-P301+P330+P331-P363-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P405	UN#:	1760
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

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