15484-46-5|Methyl 2-(hydroxymethyl)acrylate

Introduction

CAS No. :	15484-46-5	MDL No. :	MFCD12545894
Formula :	C5H8O3	Boiling Point :	-
Linear Structure Formula :	CH2C(COOCH3)CH2OH	InChI Key :	RFUCOAQWQVDBEU-UHFFFAOYSA-N
M.W :	116.12	Pubchem ID :	11815329
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.4
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	28.12
TPSA :	46.53 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) :	-7.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.6
Log Po/w (XLOGP3) :	-0.17
Log Po/w (WLOGP) :	-0.29
Log Po/w (MLOGP) :	-0.09
Log Po/w (SILICOS-IT) :	0.02
Consensus Log Po/w :	0.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.25
Solubility :	64.6 mg/ml ; 0.556 mol/l
Class :	Very soluble
Log S (Ali) :	-0.35
Solubility :	51.6 mg/ml ; 0.445 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.18
Solubility :	77.1 mg/ml ; 0.664 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.59

Signal Word:	Danger	Class:	8,6.1
Precautionary Statements:	P501-P270-P210-P264-P280-P370+P378-P361+P364-P332+P313-P301+P312+P330-P302+P352+P312-P305+P351+P338+P310-P403+P235-P405	UN#:	2922
Hazard Statements:	H311-H302-H315-H318-H227	Packing Group:	Ⅲ
GHS Pictogram:

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