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[ CAS No. 103931-19-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 103931-19-7
Chemical Structure| 103931-19-7
Chemical Structure| 103931-19-7
Structure of 103931-19-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 103931-19-7 ]

CAS No. :103931-19-7 MDL No. :MFCD18256196
Formula : C9H11NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :RXZHCPKAFYDSBV-UHFFFAOYSA-N
M.W : 165.19 Pubchem ID :45082565
Synonyms :

Calculated chemistry of [ 103931-19-7 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 45.29
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) : -5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.14
Log Po/w (XLOGP3) : 1.87
Log Po/w (WLOGP) : 1.43
Log Po/w (MLOGP) : 0.98
Log Po/w (SILICOS-IT) : 1.98
Consensus Log Po/w : 1.68

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 : 1.01 mg/ml ; 0.00611 mol/l
Class : Soluble
Log S (Ali) : -2.31
Solubility : 0.8 mg/ml ; 0.00485 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.88
Solubility : 0.215 mg/ml ; 0.0013 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.74

Safety of [ 103931-19-7 ]

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