3-Methylbutane-1,3-diol

Introduction

CAS No. :	2568-33-4	MDL No. :	MFCD00059655
Formula :	C5H12O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XPFCZYUVICHKDS-UHFFFAOYSA-N
M.W :	104.15	Pubchem ID :	247470
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	28.51
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) :	-7.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.4
Log Po/w (XLOGP3) :	-0.17
Log Po/w (WLOGP) :	0.14
Log Po/w (MLOGP) :	0.23
Log Po/w (SILICOS-IT) :	0.04
Consensus Log Po/w :	0.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.25
Solubility :	59.0 mg/ml ; 0.567 mol/l
Class :	Very soluble
Log S (Ali) :	-0.22
Solubility :	62.1 mg/ml ; 0.596 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.29
Solubility :	53.4 mg/ml ; 0.513 mol/l
Class :	Soluble

Medicinal Chemistry

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

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

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