924-50-5 Methyl-3,3-dimethylacrylate

Introduction

CAS No. :	924-50-5	MDL No. :	MFCD00043940
Formula :	C6H10O2	Boiling Point :	No data available
Linear Structure Formula :	(CH3)2CCHCOOCH3	InChI Key :	FZIBCCGGICGWBP-UHFFFAOYSA-N
M.W :	114.14	Pubchem ID :	13546
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	31.77
TPSA :	26.3 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) :	-5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.08
Log Po/w (XLOGP3) :	1.56
Log Po/w (WLOGP) :	1.13
Log Po/w (MLOGP) :	1.17
Log Po/w (SILICOS-IT) :	0.74
Consensus Log Po/w :	1.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.4
Solubility :	4.56 mg/ml ; 0.04 mol/l
Class :	Very soluble
Log S (Ali) :	-1.72
Solubility :	2.16 mg/ml ; 0.019 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.76
Solubility :	19.7 mg/ml ; 0.172 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.69

Signal Word:	Danger	Class:	3
Precautionary Statements:	P501-P240-P210-P233-P243-P241-P242-P280-P370+P378-P303+P361+P353-P403+P235	UN#:	3272
Hazard Statements:	H225	Packing Group:	Ⅱ
GHS Pictogram:

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