2-(3-But-3-ynyl-3H-diazirin-3-yl)-ethanol

Introduction

CAS No. :	1450754-41-2	MDL No. :	MFCD29918290
Formula :	C7H10N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NMIZSJAOOMXKDJ-UHFFFAOYSA-N
M.W :	138.17	Pubchem ID :	118987360
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.52
TPSA :	44.95 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.83
Log Po/w (XLOGP3) :	0.75
Log Po/w (WLOGP) :	-0.4
Log Po/w (MLOGP) :	1.06
Log Po/w (SILICOS-IT) :	1.52
Consensus Log Po/w :	0.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.91
Solubility :	17.2 mg/ml ; 0.124 mol/l
Class :	Very soluble
Log S (Ali) :	-1.27
Solubility :	7.36 mg/ml ; 0.0533 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.33
Solubility :	6.39 mg/ml ; 0.0462 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.2

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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