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[ CAS No. 71255-09-9 ] {[proInfo.proName]}

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Chemical Structure| 71255-09-9
Chemical Structure| 71255-09-9
Structure of 71255-09-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 71255-09-9 ]

CAS No. :71255-09-9 MDL No. :MFCD04115112
Formula : C7H7NO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :PIFFMIDNNWOQLK-UHFFFAOYSA-N
M.W : 137.14 Pubchem ID :12533391
Synonyms :

Calculated chemistry of [ 71255-09-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 36.12
TPSA : 39.19 ?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) : -6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.59
Log Po/w (XLOGP3) : 0.62
Log Po/w (WLOGP) : 0.9
Log Po/w (MLOGP) : -0.08
Log Po/w (SILICOS-IT) : 1.48
Consensus Log Po/w : 0.9

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.39
Solubility : 5.55 mg/ml ; 0.0405 mol/l
Class : Very soluble
Log S (Ali) : -1.02
Solubility : 13.2 mg/ml ; 0.096 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.07
Solubility : 1.16 mg/ml ; 0.00849 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.4

Safety of [ 71255-09-9 ]

Signal Word:Warning Class:
Precautionary Statements:P305+P351+P338 UN#:
Hazard Statements:H315-H319 Packing Group:
GHS Pictogram:
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