1-Methoxy-2-methyl-2-propanol

Introduction

CAS No. :	3587-64-2	MDL No. :	MFCD03701584
Formula :	C5H12O2	Boiling Point :	No data available
Linear Structure Formula :	OHC(CH3)2CH2OCH3	InChI Key :	MXUXZWFVAPTPAG-UHFFFAOYSA-N
M.W :	104.15	Pubchem ID :	77137
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 :	1.0
Molar Refractivity :	28.43
TPSA :	29.46 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) :	-6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.65
Log Po/w (XLOGP3) :	0.01
Log Po/w (WLOGP) :	0.4
Log Po/w (MLOGP) :	0.23
Log Po/w (SILICOS-IT) :	0.19
Consensus Log Po/w :	0.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.36
Solubility :	45.5 mg/ml ; 0.437 mol/l
Class :	Very soluble
Log S (Ali) :	-0.18
Solubility :	68.8 mg/ml ; 0.66 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.59
Solubility :	26.9 mg/ml ; 0.258 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	3
Precautionary Statements:	P261-P305+P351+P338	UN#:	1987
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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