3-Iodoprop-2-yn-1-yl butylcarbamate

Introduction

CAS No. :	55406-53-6	MDL No. :	MFCD00072438
Formula :	C8H12INO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WYVVKGNFXHOCQV-UHFFFAOYSA-N
M.W :	281.09	Pubchem ID :	62097
Synonyms :	IPBC;3-Iodo-2-propynyl Butylcarbamate	Chemical Name :	3-Iodoprop-2-yn-1-yl butylcarbamate

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.62
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.17
TPSA :	38.33 Ų

Pharmacokinetics

GI absorption :	High
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) :	-6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.86
Log Po/w (XLOGP3) :	2.11
Log Po/w (WLOGP) :	1.99
Log Po/w (MLOGP) :	2.0
Log Po/w (SILICOS-IT) :	1.82
Consensus Log Po/w :	2.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.52
Solubility :	0.857 mg/ml ; 0.00305 mol/l
Class :	Soluble
Log S (Ali) :	-2.55
Solubility :	0.8 mg/ml ; 0.00285 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.66
Solubility :	0.619 mg/ml ; 0.0022 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.52

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P260-P264-P270-P271-P273-P280-P284-P301+P312+P330-P304+P340+P311-P305+P351+P338+P310-P342+P311-P391-P403+P233-P405-P501	UN#:	2811
Hazard Statements:	H302-H318-H331-H334-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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