3-(But-3-yn-1-yl)-3-(2-iodoethyl)-3H-diazirine

Introduction

CAS No. :	1450754-38-7	MDL No. :	MFCD29918289
Formula :	C7H9IN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XKVWLCIADFSFAP-UHFFFAOYSA-N
M.W :	248.06	Pubchem ID :	118987359
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.32
TPSA :	24.72 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) :	-6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.44
Log Po/w (XLOGP3) :	2.54
Log Po/w (WLOGP) :	1.04
Log Po/w (MLOGP) :	2.59
Log Po/w (SILICOS-IT) :	2.96
Consensus Log Po/w :	2.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.71
Solubility :	0.479 mg/ml ; 0.00193 mol/l
Class :	Soluble
Log S (Ali) :	-2.71
Solubility :	0.488 mg/ml ; 0.00197 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.9
Solubility :	0.316 mg/ml ; 0.00127 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.72

Signal Word:	Danger	Class:	3,8
Precautionary Statements:	P210-P240-P242-P243-P264-P271-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P370+P378-P403+P233-P501	UN#:	2924
Hazard Statements:	H226-H314	Packing Group:	Ⅱ
GHS Pictogram:

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