2-Methylbenzene-1,3-diol

Introduction

CAS No. :	608-25-3	MDL No. :	MFCD00002271
Formula :	C7H8O2	Boiling Point :	-
Linear Structure Formula :	C6H3CH3(OH)2	InChI Key :	ZTMADXFOCUXMJE-UHFFFAOYSA-N
M.W :	124.14	Pubchem ID :	11843
Synonyms :

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) :	1.26
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 :	1.35

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:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P272-P273-P280-P301+P310+P330-P302+P352-P305+P351+P338+P310-P333+P313-P391-P405	UN#:	2811
Hazard Statements:	H301-H317-H318-H400	Packing Group:	Ⅲ
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine