3-Methylbut-2-enal

Introduction

CAS No. :	107-86-8	MDL No. :	MFCD00010291
Formula :	C5H8O	Boiling Point :	-
Linear Structure Formula :	HOCCHC(CH3)2	InChI Key :	SEPQTYODOKLVSB-UHFFFAOYSA-N
M.W :	84.12	Pubchem ID :	61020
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.4
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	25.87
TPSA :	17.07 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) :	-5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.48
Log Po/w (XLOGP3) :	1.17
Log Po/w (WLOGP) :	1.15
Log Po/w (MLOGP) :	0.9
Log Po/w (SILICOS-IT) :	0.83
Consensus Log Po/w :	1.11

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.03
Solubility :	7.8 mg/ml ; 0.0928 mol/l
Class :	Very soluble
Log S (Ali) :	-1.12
Solubility :	6.33 mg/ml ; 0.0752 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.58
Solubility :	22.0 mg/ml ; 0.261 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.55

Signal Word:	Danger	Class:	8,3
Precautionary Statements:	P210-P233-P240-P241-P242-P243-P261-P264-P270-P271-P272-P273-P280-P301+P312+P330-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P312-P333+P313-P362+P364-P370+P378-P403+P233-P403+P235-P405-P501	UN#:	2920
Hazard Statements:	H226-H302-H313-H314-H317-H331-H402	Packing Group:	Ⅱ
GHS Pictogram:

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