Alternatived Products of [ 155558-32-0 ]
Product Details of [ 155558-32-0 ]
CAS No. : | 155558-32-0 |
MDL No. : | MFCD06411567 |
Formula : |
C14H18ClN3O3S
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | XWWFOUVDVJGNNG-UHFFFAOYSA-N |
M.W : |
343.83
|
Pubchem ID : | 11371328 |
Synonyms : |
HA-1100 hydrochloride;HA-1100 (hydrochloride);HA1100;Hydroxyfasudil HCl, HA-1100 HCl;Hydroxyfasudil hydrochloride
|
Calculated chemistry of [ 155558-32-0 ]
Physicochemical Properties
Num. heavy atoms : |
22 |
Num. arom. heavy atoms : |
10 |
Fraction Csp3 : |
0.36 |
Num. rotatable bonds : |
2 |
Num. H-bond acceptors : |
5.0 |
Num. H-bond donors : |
2.0 |
Molar Refractivity : |
95.27 |
TPSA : |
90.65 Ų |
Pharmacokinetics
GI absorption : |
High |
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) : |
-7.7 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
0.0 |
Log Po/w (XLOGP3) : |
0.98 |
Log Po/w (WLOGP) : |
1.63 |
Log Po/w (MLOGP) : |
0.87 |
Log Po/w (SILICOS-IT) : |
1.21 |
Consensus Log Po/w : |
0.94 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-2.79 |
Solubility : |
0.553 mg/ml ; 0.00161 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-2.47 |
Solubility : |
1.16 mg/ml ; 0.00337 mol/l |
Class : |
Soluble |
Log S (SILICOS-IT) : |
-4.29 |
Solubility : |
0.0174 mg/ml ; 0.0000507 mol/l |
Class : |
Moderately soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
0.0 |
Synthetic accessibility : |
2.82 |
Safety of [ 155558-32-0 ]
Signal Word: | Warning |
Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 |
UN#: | N/A |
Hazard Statements: | H302 |
Packing Group: | N/A |
GHS Pictogram: |
|