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CAS No. : | 105628-07-7 | MDL No. : | |
Formula : | C14H18ClN3O2S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | LFVPBERIVUNMGV-UHFFFAOYSA-N |
M.W : | 327.83 | Pubchem ID : | 163751 |
Synonyms : |
HA-1077 Hydrochloride;AT-877 Hydrochloride;Fasudil HCl
|
Num. heavy atoms : | 21 |
Num. arom. heavy atoms : | 10 |
Fraction Csp3 : | 0.36 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 92.44 |
TPSA : | 70.68 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -7.06 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 1.75 |
Log Po/w (WLOGP) : | 2.34 |
Log Po/w (MLOGP) : | 0.68 |
Log Po/w (SILICOS-IT) : | 1.08 |
Consensus Log Po/w : | 1.17 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.2 |
Solubility : | 0.209 mg/ml ; 0.000638 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.85 |
Solubility : | 0.462 mg/ml ; 0.00141 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.39 |
Solubility : | 0.0132 mg/ml ; 0.0000403 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.72 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | 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.
A702414[ 103745-39-7 ]
5-((1,4-Diazepan-1-yl)sulfonyl)isoquinoline
Reason: Free-salt