2-Methyl-1,3-propanediol

Introduction

CAS No. :	2163-42-0	MDL No. :	MFCD00082586
Formula :	C4H10O2	Boiling Point :	No data available
Linear Structure Formula :	HOCH2CH(CH3)CH2OH	InChI Key :	QWGRWMMWNDWRQN-UHFFFAOYSA-N
M.W :	90.12	Pubchem ID :	75103
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
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 :	23.67
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) :	-6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.2
Log Po/w (XLOGP3) :	0.24
Log Po/w (WLOGP) :	-0.39
Log Po/w (MLOGP) :	-0.18
Log Po/w (SILICOS-IT) :	-0.19
Consensus Log Po/w :	0.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.42
Solubility :	34.4 mg/ml ; 0.382 mol/l
Class :	Very soluble
Log S (Ali) :	-0.65
Solubility :	20.2 mg/ml ; 0.224 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.12
Solubility :	119.0 mg/ml ; 1.32 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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