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2-Methoxyphenol

2-Methoxyphenol

CAS No. :90-05-1MDL No. :MFCD00002185Formula :C7H8O2Boiling Point :-Linear Structure Formula :C6H4(OH)(CH2OH)InChI Key :

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CAS No. :90-05-1 Brand :Qitai
Formula :C7H8O2 M.W :124.14

Introduction

CAS No. :90-05-1 MDL No. :MFCD00002185
Formula : C7H8O2 Boiling Point : -
Linear Structure Formula :C6H4(OH)(CH2OH) InChI Key :LHGVFZTZFXWLCP-UHFFFAOYSA-N
M.W : 124.14 Pubchem ID :460
Synonyms :
2-Methoxyphenol;2-hydroxyanisole;O-methylcatechol;o-methoxyphenol
Chemical Name :2-Methoxyphenol

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 34.96
TPSA : 29.46 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 : No
Log Kp (skin permeation) : -6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.76
Log Po/w (XLOGP3) : 1.32
Log Po/w (WLOGP) : 1.4
Log Po/w (MLOGP) : 1.15
Log Po/w (SILICOS-IT) : 1.36
Consensus Log Po/w : 1.4

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.87
Solubility : 1.68 mg/ml ; 0.0135 mol/l
Class : Very soluble
Log S (Ali) : -1.54
Solubility : 3.58 mg/ml ; 0.0289 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.91
Solubility : 1.54 mg/ml ; 0.0124 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:P501-P261-P273-P270-P271-P264-P280-P302+P352-P312-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330-P304+P340+P312-P403+P233-P405 UN#:N/A
Hazard Statements:H302+H332-H313-H315-H319-H336-H412 Packing Group:N/A
GHS Pictogram:

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