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[ CAS No. 84906-81-0 ] {[proInfo.proName]}

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Chemical Structure| 84906-81-0
Chemical Structure| 84906-81-0
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Product Details of [ 84906-81-0 ]

CAS No. :84906-81-0 MDL No. :MFCD00023942
Formula : C10H7NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :MFSHNFBQNVGXJX-UHFFFAOYSA-N
M.W : 189.17 Pubchem ID :85076
Synonyms :

Calculated chemistry of [ 84906-81-0 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 50.73
TPSA : 70.42 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) : -5.82 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.29
Log Po/w (XLOGP3) : 2.3
Log Po/w (WLOGP) : 1.64
Log Po/w (MLOGP) : 0.06
Log Po/w (SILICOS-IT) : 1.31
Consensus Log Po/w : 1.32

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.92
Solubility : 0.225 mg/ml ; 0.00119 mol/l
Class : Soluble
Log S (Ali) : -3.42
Solubility : 0.0725 mg/ml ; 0.000383 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.5
Solubility : 0.597 mg/ml ; 0.00316 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 84906-81-0 ]

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