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. : | 28354-20-3 | MDL No. : | MFCD20661306 |
Formula : | C10H10N2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | CNYPOHOEZKXXEI-UHFFFAOYSA-N |
M.W : | 190.20 | Pubchem ID : | 45089231 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.2 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 51.58 |
TPSA : | 62.12 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) : | -5.95 cm/s |
Log Po/w (iLOGP) : | 1.82 |
Log Po/w (XLOGP3) : | 2.13 |
Log Po/w (WLOGP) : | 1.22 |
Log Po/w (MLOGP) : | 1.0 |
Log Po/w (SILICOS-IT) : | 1.27 |
Consensus Log Po/w : | 1.49 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.41 |
Solubility : | 0.733 mg/ml ; 0.00385 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.07 |
Solubility : | 0.163 mg/ml ; 0.000859 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.02 |
Solubility : | 0.182 mg/ml ; 0.000957 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.48 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H319 | 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.
[ 35708-19-1 ]
2-Anilinobenzoic acid methyl ester
Similarity: 0.94
[ 28354-43-0 ]
2-((1-Cyanoethyl)amino)benzoic acid
Similarity: 0.87
[ 65505-24-0 ]
Isobutyl 2-(methylamino)benzoate
Similarity: 0.86
[ 35708-19-1 ]
2-Anilinobenzoic acid methyl ester
Similarity: 0.94
[ 65505-24-0 ]
Isobutyl 2-(methylamino)benzoate
Similarity: 0.86
[ 159974-63-7 ]
Methyl 2-(piperazin-1-yl)benzoate
Similarity: 0.86
[ 312973-24-3 ]
Methyl 3-formyl-1H-indole-7-carboxylate
Similarity: 0.84
[ 35708-19-1 ]
2-Anilinobenzoic acid methyl ester
Similarity: 0.94
[ 28354-43-0 ]
2-((1-Cyanoethyl)amino)benzoic acid
Similarity: 0.87
[ 65505-24-0 ]
Isobutyl 2-(methylamino)benzoate
Similarity: 0.86
[ 28354-43-0 ]
2-((1-Cyanoethyl)amino)benzoic acid
Similarity: 0.87
[ 443144-24-9 ]
Methyl 3-cyano-1H-indole-7-carboxylate
Similarity: 0.80
[ 159847-83-3 ]
Methyl 2-amino-4-cyanobenzoate
Similarity: 0.78
[ 136285-69-3 ]
Ethyl 3-amino-2-(((2'-cyano-[1,1'-biphenyl]-4-yl)methyl)amino)benzoate
Similarity: 0.77
[ 159847-80-0 ]
Methyl 4-amino-3-cyanobenzoate
Similarity: 0.75