Purity | Size | Price | VIP Price | USA Stock *0-1 Day | Global Stock *5-7 Days | Quantity | |||||
{[ item.p_purity ]} | {[ item.pr_size ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} | Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} {[ getRatePrice(item.pr_usd,1,item.mem_rate) ]} | {[ item.pr_usastock ]} | Inquiry - | {[ item.pr_chinastock ]} | Inquiry - |
* Storage: {[proInfo.prStorage]}
CAS No. : | 301533-59-5 | MDL No. : | MFCD09839029 |
Formula : | C13H17NO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | RZMQQYDXKPDLJH-UHFFFAOYSA-N |
M.W : | 235.28 | Pubchem ID : | 9856104 |
Synonyms : |
|
Num. heavy atoms : | 17 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.38 |
Num. rotatable bonds : | 6 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 66.61 |
TPSA : | 55.4 Ų |
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) : | -6.22 cm/s |
Log Po/w (iLOGP) : | 2.76 |
Log Po/w (XLOGP3) : | 2.14 |
Log Po/w (WLOGP) : | 2.33 |
Log Po/w (MLOGP) : | 2.25 |
Log Po/w (SILICOS-IT) : | 2.57 |
Consensus Log Po/w : | 2.41 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.51 |
Solubility : | 0.724 mg/ml ; 0.00308 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.94 |
Solubility : | 0.273 mg/ml ; 0.00116 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.07 |
Solubility : | 0.0203 mg/ml ; 0.0000861 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.75 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-H335 | Packing Group: | N/A |
GHS Pictogram: |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
[ 3814-10-6 ]
Methyl 4-(phenylcarbamoyl)benzoate
Similarity: 0.93
[ 37901-92-1 ]
4-Acetamido-3-methylbenzoic acid
Similarity: 0.88
[ 317374-08-6 ]
2-Methyl-4-(2-methylbenzamido)benzoic acid
Similarity: 0.86
[ 35708-19-1 ]
2-Anilinobenzoic acid methyl ester
Similarity: 0.85
[ 3814-10-6 ]
Methyl 4-(phenylcarbamoyl)benzoate
Similarity: 0.93
[ 1000045-93-1 ]
Methyl 2-oxo-1,2,3,4-tetrahydroquinoline-7-carboxylate
Similarity: 0.90
[ 380427-39-4 ]
Methyl 2-oxoindoline-7-carboxylate
Similarity: 0.89
[ 14192-26-8 ]
Methyl 2-oxoindoline-6-carboxylate
Similarity: 0.89
[ 37901-92-1 ]
4-Acetamido-3-methylbenzoic acid
Similarity: 0.88
[ 3814-10-6 ]
Methyl 4-(phenylcarbamoyl)benzoate
Similarity: 0.93
[ 1000045-93-1 ]
Methyl 2-oxo-1,2,3,4-tetrahydroquinoline-7-carboxylate
Similarity: 0.90
[ 380427-39-4 ]
Methyl 2-oxoindoline-7-carboxylate
Similarity: 0.89
[ 14192-26-8 ]
Methyl 2-oxoindoline-6-carboxylate
Similarity: 0.89
[ 6296-53-3 ]
N-(1,3-Dioxo-1,3-dihydroisobenzofuran-4-yl)acetamide
Similarity: 0.87
[ 3814-10-6 ]
Methyl 4-(phenylcarbamoyl)benzoate
Similarity: 0.93
[ 37901-92-1 ]
4-Acetamido-3-methylbenzoic acid
Similarity: 0.88
[ 6296-53-3 ]
N-(1,3-Dioxo-1,3-dihydroisobenzofuran-4-yl)acetamide
Similarity: 0.87
[ 317374-08-6 ]
2-Methyl-4-(2-methylbenzamido)benzoic acid
Similarity: 0.86
[ 35708-19-1 ]
2-Anilinobenzoic acid methyl ester
Similarity: 0.85