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[ CAS No. 50419-58-4 ] {[proInfo.proName]}

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Chemical Structure| 50419-58-4
Chemical Structure| 50419-58-4
Structure of 50419-58-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 50419-58-4 ]

CAS No. :50419-58-4 MDL No. :MFCD00130041
Formula : C9H11NO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :MUOBMUYSNYMSDM-UHFFFAOYSA-N
M.W : 165.19 Pubchem ID :282450
Synonyms :

Calculated chemistry of [ 50419-58-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 47.74
TPSA : 63.32 ?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) : -5.85 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.46
Log Po/w (XLOGP3) : 2.05
Log Po/w (WLOGP) : 1.59
Log Po/w (MLOGP) : 0.53
Log Po/w (SILICOS-IT) : 1.42
Consensus Log Po/w : 1.41

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.46
Solubility : 0.573 mg/ml ; 0.00347 mol/l
Class : Soluble
Log S (Ali) : -3.01
Solubility : 0.162 mg/ml ; 0.000981 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.18
Solubility : 1.1 mg/ml ; 0.00664 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.18

Safety of [ 50419-58-4 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:
GHS Pictogram:
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Technical Information

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[ 50419-58-4 ]

Vadimezan Intermediates

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3,4-Dimethylbenzoic acid

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