2-Methylenepropane-1,3-diol

Introduction

CAS No. :	3513-81-3	MDL No. :	MFCD00075162
Formula :	C4H8O2	Boiling Point :	-
Linear Structure Formula :	(HOCH2)2CCH2	InChI Key :	JFFYKITVXPZLQS-UHFFFAOYSA-N
M.W :	88.11	Pubchem ID :	77048
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	23.19
TPSA :	40.46 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) :	-7.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.52
Log Po/w (XLOGP3) :	-0.44
Log Po/w (WLOGP) :	-0.47
Log Po/w (MLOGP) :	-0.33
Log Po/w (SILICOS-IT) :	-0.18
Consensus Log Po/w :	0.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.02
Solubility :	92.9 mg/ml ; 1.05 mol/l
Class :	Highly soluble
Log S (Ali) :	0.06
Solubility :	100.0 mg/ml ; 1.14 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.12
Solubility :	115.0 mg/ml ; 1.31 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.34

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H227-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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