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[ CAS No. 124702-80-3 ] {[proInfo.proName]}

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Chemical Structure| 124702-80-3
Chemical Structure| 124702-80-3
Structure of 124702-80-3 * Storage: {[proInfo.prStorage]}

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Product Details of [ 124702-80-3 ]

CAS No. :124702-80-3 MDL No. :MFCD12756505
Formula : C9H8O3 Boiling Point : -
Linear Structure Formula :- InChI Key :WMDAUVLSCBKCBO-UHFFFAOYSA-N
M.W : 164.16 Pubchem ID :11593487
Synonyms :

Calculated chemistry of [ 124702-80-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 43.53
TPSA : 57.53 ?2

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) : -6.63 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.8
Log Po/w (XLOGP3) : 0.95
Log Po/w (WLOGP) : 1.23
Log Po/w (MLOGP) : 0.43
Log Po/w (SILICOS-IT) : 1.76
Consensus Log Po/w : 1.04

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.83
Solubility : 2.45 mg/ml ; 0.0149 mol/l
Class : Very soluble
Log S (Ali) : -1.75
Solubility : 2.95 mg/ml ; 0.018 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.96
Solubility : 1.81 mg/ml ; 0.011 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.52

Safety of [ 124702-80-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H317-H319 Packing Group:N/A
GHS Pictogram:
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