20605-01-0 Diethyl 2,2-bis(hydroxymethyl)malonate

Introduction

CAS No. :	20605-01-0	MDL No. :	MFCD00009130
Formula :	C9H16O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WIOHBOKEUIHYIC-UHFFFAOYSA-N
M.W :	220.22	Pubchem ID :	311844
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.78
Num. rotatable bonds :	8
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	50.01
TPSA :	93.06 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) :	-8.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.06
Log Po/w (XLOGP3) :	-0.64
Log Po/w (WLOGP) :	-0.92
Log Po/w (MLOGP) :	-0.39
Log Po/w (SILICOS-IT) :	0.2
Consensus Log Po/w :	0.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.27
Solubility :	117.0 mg/ml ; 0.532 mol/l
Class :	Very soluble
Log S (Ali) :	-0.84
Solubility :	31.7 mg/ml ; 0.144 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.56
Solubility :	60.8 mg/ml ; 0.276 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.89

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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