99419-31-5 3-Methyl-oxetane-3-carbaldehyde

Introduction

CAS No. :	99419-31-5	MDL No. :	MFCD09842436
Formula :	C5H8O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DUQGFIKXKISULR-UHFFFAOYSA-N
M.W :	100.12	Pubchem ID :	18962468
Synonyms :		Chemical Name :	3-Methyl-oxetane-3-carbaldehyde

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	25.06
TPSA :	26.3 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) :	-7.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.14
Log Po/w (XLOGP3) :	-0.32
Log Po/w (WLOGP) :	0.22
Log Po/w (MLOGP) :	-0.31
Log Po/w (SILICOS-IT) :	1.41
Consensus Log Po/w :	0.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.19
Solubility :	64.2 mg/ml ; 0.641 mol/l
Class :	Very soluble
Log S (Ali) :	0.23
Solubility :	169.0 mg/ml ; 1.69 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.7
Solubility :	20.2 mg/ml ; 0.201 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P233-P240-P241+P242+P243-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P403+P235-P501	UN#:	1993
Hazard Statements:	H225-H302	Packing Group:	Ⅱ
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine