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[ CAS No. 17880-61-4 ] {[proInfo.proName]}

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Chemical Structure| 17880-61-4
Chemical Structure| 17880-61-4
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Product Details of [ 17880-61-4 ]

CAS No. :17880-61-4 MDL No. :MFCD13189756
Formula : C9H7NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :PGYCVRHIHIYNBF-UHFFFAOYSA-N
M.W : 161.16 Pubchem ID :568567
Synonyms :

Calculated chemistry of [ 17880-61-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.11
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 43.45
TPSA : 39.19 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) : -6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.98
Log Po/w (XLOGP3) : 1.74
Log Po/w (WLOGP) : 0.93
Log Po/w (MLOGP) : 0.89
Log Po/w (SILICOS-IT) : 1.81
Consensus Log Po/w : 1.47

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.17
Solubility : 1.08 mg/ml ; 0.00671 mol/l
Class : Soluble
Log S (Ali) : -2.18
Solubility : 1.07 mg/ml ; 0.00661 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.17
Solubility : 1.08 mg/ml ; 0.00671 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.94

Safety of [ 17880-61-4 ]

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