5-Methylbenzene-1,3-diol

Introduction

CAS No. :	504-15-4	MDL No. :	MFCD00002291
Formula :	C7H8O2	Boiling Point :	-
Linear Structure Formula :	C6H3(CH3)(OH)2	InChI Key :	OIPPWFOQEKKFEE-UHFFFAOYSA-N
M.W :	124.14	Pubchem ID :	10436
Synonyms :	3,5-Dihydroxytoluene;5-Methylresorcinol;NSC 12441	Chemical Name :	5-Methylbenzene-1,3-diol

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	35.45
TPSA :	40.46 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 :	Yes
Log Kp (skin permeation) :	-5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.19
Log Po/w (XLOGP3) :	1.58
Log Po/w (WLOGP) :	1.41
Log Po/w (MLOGP) :	1.15
Log Po/w (SILICOS-IT) :	1.35
Consensus Log Po/w :	1.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.1
Solubility :	0.99 mg/ml ; 0.00797 mol/l
Class :	Soluble
Log S (Ali) :	-2.04
Solubility :	1.13 mg/ml ; 0.00911 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.59
Solubility :	3.19 mg/ml ; 0.0257 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:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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