3-(3-(But-3-yn-1-yl)-3H-diazirin-3-yl)propanoic acid

Introduction

CAS No. :	1450754-37-6	MDL No. :	MFCD31433997
Formula :	C8H10N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JRNSKSYASHYNCM-UHFFFAOYSA-N
M.W :	166.18	Pubchem ID :	124707366
Synonyms :		Chemical Name :	3-(3-(But-3-yn-1-yl)-3H-diazirin-3-yl)propanoic acid

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.62
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.94
TPSA :	62.02 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) :	-6.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.72
Log Po/w (XLOGP3) :	0.93
Log Po/w (WLOGP) :	0.08
Log Po/w (MLOGP) :	1.26
Log Po/w (SILICOS-IT) :	1.47
Consensus Log Po/w :	1.09

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.13
Solubility :	12.4 mg/ml ; 0.0748 mol/l
Class :	Very soluble
Log S (Ali) :	-1.82
Solubility :	2.52 mg/ml ; 0.0152 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.3
Solubility :	8.23 mg/ml ; 0.0495 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.08

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P240-P210-P241-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:	1325
Hazard Statements:	H315-H319-H228	Packing Group:	Ⅱ
GHS Pictogram:

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