3-(o-Tolyloxy)propane-1,2-diol

Introduction

CAS No. :	59-47-2	MDL No. :	MFCD00004718
Formula :	C10H14O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JWDYCNIAQWPBHD-UHFFFAOYSA-N
M.W :	182.22	Pubchem ID :	4059
Synonyms :	Decontractyl;Cresoxydiol;Mephenesin, Prolaxin, Cresoxypropanediol, NSC 25234;Mephedan;Memphenesin	Chemical Name :	3-(o-Tolyloxy)propane-1,2-diol

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	49.84
TPSA :	49.69 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.16
Log Po/w (XLOGP3) :	1.41
Log Po/w (WLOGP) :	0.73
Log Po/w (MLOGP) :	0.95
Log Po/w (SILICOS-IT) :	1.58
Consensus Log Po/w :	1.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.94
Solubility :	2.11 mg/ml ; 0.0116 mol/l
Class :	Very soluble
Log S (Ali) :	-2.06
Solubility :	1.59 mg/ml ; 0.00875 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.23
Solubility :	1.07 mg/ml ; 0.00585 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.18

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312+P330-P501	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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