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CAS No. : | 1041434-82-5 | MDL No. : | |
Formula : | C15H34N4O7 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | RFUCJKFZFXNIGB-ZBBHRWOZSA-N |
M.W : | 382.45 | Pubchem ID : | 11954371 |
Synonyms : |
RWJ 270201 trihydrate;BCX 1812 trihydrate;S-021812;RWJ-270201;BCX-1812
|
Num. heavy atoms : | 26 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.8 |
Num. rotatable bonds : | 9 |
Num. H-bond acceptors : | 8.0 |
Num. H-bond donors : | 9.0 |
Molar Refractivity : | 96.28 |
TPSA : | 176.22 Ų |
GI absorption : | Low |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -9.36 cm/s |
Log Po/w (iLOGP) : | 0.97 |
Log Po/w (XLOGP3) : | -1.02 |
Log Po/w (WLOGP) : | -0.33 |
Log Po/w (MLOGP) : | -2.3 |
Log Po/w (SILICOS-IT) : | -0.43 |
Consensus Log Po/w : | -0.62 |
Lipinski : | 2.0 |
Ghose : | None |
Veber : | 1.0 |
Egan : | 1.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.17 |
Log S (ESOL) : | -0.97 |
Solubility : | 40.5 mg/ml ; 0.106 mol/l |
Class : | Very soluble |
Log S (Ali) : | -2.19 |
Solubility : | 2.45 mg/ml ; 0.00641 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -0.97 |
Solubility : | 40.6 mg/ml ; 0.106 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 4.53 |
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: |
A491989[ 330600-85-6 ]
(1S,2S,3R,4R)-3-((S)-1-Acetamido-2-ethylbutyl)-4-guanidino-2-hydroxycyclopentanecarboxylic acid
Reason: Hydrate