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[ CAS No. 118-58-1 ] {[proInfo.proName]}

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Chemical Structure| 118-58-1
Chemical Structure| 118-58-1
Structure of 118-58-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 118-58-1 ]

CAS No. :118-58-1 MDL No. :MFCD00020034
Formula : C14H12O3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :ZCTQGTTXIYCGGC-UHFFFAOYSA-N
M.W : 228.24 Pubchem ID :8363
Synonyms :
Chemical Name :Benzyl 2-hydroxybenzoate

Calculated chemistry of [ 118-58-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.07
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 64.23
TPSA : 46.53 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.43 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.58
Log Po/w (XLOGP3) : 3.18
Log Po/w (WLOGP) : 2.6
Log Po/w (MLOGP) : 2.8
Log Po/w (SILICOS-IT) : 2.79
Consensus Log Po/w : 2.79

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.52
Solubility : 0.0694 mg/ml ; 0.000304 mol/l
Class : Soluble
Log S (Ali) : -3.83
Solubility : 0.0339 mg/ml ; 0.000149 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.44
Solubility : 0.00827 mg/ml ; 0.0000362 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.64

Safety of [ 118-58-1 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P272-P273-P280-P302+P352-P305+P351+P338-P333+P313-P337+P313-P501 UN#:
Hazard Statements:H317-H319-H401-H412 Packing Group:
GHS Pictogram:
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