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. : | 416885-42-2 | MDL No. : | MFCD01309003 |
Formula : | C14H13N3O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | HPLLSERLIHRSNQ-UHFFFAOYSA-N |
M.W : | 255.27 | Pubchem ID : | 2849052 |
Synonyms : |
|
Num. heavy atoms : | 19 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.21 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 77.54 |
TPSA : | 61.95 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.96 cm/s |
Log Po/w (iLOGP) : | 1.95 |
Log Po/w (XLOGP3) : | 2.67 |
Log Po/w (WLOGP) : | 2.02 |
Log Po/w (MLOGP) : | 2.42 |
Log Po/w (SILICOS-IT) : | 0.62 |
Consensus Log Po/w : | 1.94 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.44 |
Solubility : | 0.0927 mg/ml ; 0.000363 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.62 |
Solubility : | 0.0608 mg/ml ; 0.000238 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.09 |
Solubility : | 0.0206 mg/ml ; 0.0000807 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.31 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
[ 1135437-92-1 ]
1-Methyl-5-nitro-1H-pyrrolo[2,3-b]pyridine
Similarity: 0.81
[ 101083-92-5 ]
5-Nitro-1H-pyrrolo[2,3-b]pyridine
Similarity: 0.80
[ 260447-04-9 ]
2,6-Dimethyl-4-(5-nitropyridin-2-yl)morpholine
Similarity: 0.75
[ 23709-47-9 ]
3-Nitro-1H-pyrrolo[2,3-b]pyridine
Similarity: 0.74
[ 260447-04-9 ]
2,6-Dimethyl-4-(5-nitropyridin-2-yl)morpholine
Similarity: 0.75
[ 21901-40-6 ]
4-Methyl-5-nitropyridin-2-amine
Similarity: 0.73
[ 33400-49-6 ]
N2-(4-Fluorobenzyl)-5-nitropyridine-2,6-diamine
Similarity: 0.73
[ 18344-51-9 ]
2-Amino-3-methyl-5-nitropyridine
Similarity: 0.71
[ 42923-79-5 ]
7-Nitro-1,2,3,4-tetrahydroisoquinoline
Similarity: 0.63
[ 174648-95-4 ]
8-Nitro-1,2,3,4-tetrahydroisoquinoline hydrochloride
Similarity: 0.62
[ 99365-69-2 ]
7-Nitro-1,2,3,4-tetrahydroisoquinoline hydrochloride
Similarity: 0.62
[ 104737-00-0 ]
5-Bromo-2-methyl-8-nitro-1,2,3,4-tetrahydroisoquinoline
Similarity: 0.60
[ 186390-79-4 ]
tert-Butyl 6-nitro-3,4-dihydroisoquinoline-2(1H)-carboxylate
Similarity: 0.53