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[ CAS No. 1056942-24-5 ] {[proInfo.proName]}

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Chemical Structure| 1056942-24-5
Chemical Structure| 1056942-24-5
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Product Details of [ 1056942-24-5 ]

CAS No. :1056942-24-5 MDL No. :MFCD12406312
Formula : C9H8O2 Boiling Point : -
Linear Structure Formula :- InChI Key :ZNYSQZXILSLIIT-UHFFFAOYSA-N
M.W : 148.16 Pubchem ID :59010054
Synonyms :

Calculated chemistry of [ 1056942-24-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.11
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.34
TPSA : 33.37 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
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) : 1.95
Log Po/w (XLOGP3) : 1.44
Log Po/w (WLOGP) : 1.77
Log Po/w (MLOGP) : 0.96
Log Po/w (SILICOS-IT) : 2.25
Consensus Log Po/w : 1.67

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.21
Solubility : 0.924 mg/ml ; 0.00623 mol/l
Class : Soluble
Log S (Ali) : -1.75
Solubility : 2.66 mg/ml ; 0.0179 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.1
Solubility : 0.119 mg/ml ; 0.000802 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.21

Safety of [ 1056942-24-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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