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[ CAS No. 942-97-2 ] {[proInfo.proName]}

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Chemical Structure| 942-97-2
Chemical Structure| 942-97-2
Structure of 942-97-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 942-97-2 ]

CAS No. :942-97-2 MDL No. :MFCD02664778
Formula : C10H12O3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :VYKZQEAQZIYXFI-UHFFFAOYSA-N
M.W : 180.20 Pubchem ID :4563248
Synonyms :

Calculated chemistry of [ 942-97-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 49.44
TPSA : 46.53 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) : -6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.68
Log Po/w (XLOGP3) : 1.72
Log Po/w (WLOGP) : 1.63
Log Po/w (MLOGP) : 1.67
Log Po/w (SILICOS-IT) : 2.04
Consensus Log Po/w : 1.75

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.18
Solubility : 1.18 mg/ml ; 0.00654 mol/l
Class : Soluble
Log S (Ali) : -2.31
Solubility : 0.876 mg/ml ; 0.00486 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.69
Solubility : 0.368 mg/ml ; 0.00204 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.44

Safety of [ 942-97-2 ]

Signal Word:Warning Class:
Precautionary Statements:P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:
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