6-Iodohex-1-yne

Introduction

CAS No. :	2468-56-6	MDL No. :	MFCD20485967
Formula :	C6H9I	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YITSYYQPKJETAH-UHFFFAOYSA-N
M.W :	208.04	Pubchem ID :	11117251
Synonyms :		Chemical Name :	6-Iodohex-1-yne

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	3
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	42.08
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.37
Log Po/w (XLOGP3) :	3.17
Log Po/w (WLOGP) :	2.3
Log Po/w (MLOGP) :	3.15
Log Po/w (SILICOS-IT) :	2.55
Consensus Log Po/w :	2.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.93
Solubility :	0.245 mg/ml ; 0.00118 mol/l
Class :	Soluble
Log S (Ali) :	-2.84
Solubility :	0.3 mg/ml ; 0.00144 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.54
Solubility :	0.603 mg/ml ; 0.0029 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.53

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

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