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[ CAS No. 1213337-38-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1213337-38-2
Chemical Structure| 1213337-38-2
Structure of 1213337-38-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1213337-38-2 ]

CAS No. :1213337-38-2 MDL No. :MFCD11016237
Formula : C10H12FNO Boiling Point : -
Linear Structure Formula :- InChI Key :DTLPOEHMACVZTQ-JTQLQIEISA-N
M.W : 181.21 Pubchem ID :42183261
Synonyms :

Calculated chemistry of [ 1213337-38-2 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.47
TPSA : 21.26 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) : -6.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.29
Log Po/w (XLOGP3) : 1.05
Log Po/w (WLOGP) : 1.2
Log Po/w (MLOGP) : 1.59
Log Po/w (SILICOS-IT) : 2.55
Consensus Log Po/w : 1.73

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.9
Solubility : 2.28 mg/ml ; 0.0126 mol/l
Class : Very soluble
Log S (Ali) : -1.09
Solubility : 14.8 mg/ml ; 0.0818 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.35
Solubility : 0.0817 mg/ml ; 0.000451 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.34

Safety of [ 1213337-38-2 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P403+P233-P501 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:
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