Alternatived Products of [ 6730-83-2 ]
Product Details of [ 6730-83-2 ]
CAS No. : | 6730-83-2 |
MDL No. : | MFCD03700717 |
Formula : |
C20H30O2
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | - |
M.W : |
302.45
|
Pubchem ID : | - |
Synonyms : |
kaurenoate;kaur-16-en-18-oic acid;Kauren-19-oic acid;CCRIS 1514
|
Chemical Name : | (4R,4aS,6aS,9S,11aR,11bS)-4,11b-Dimethyl-8-methylenetetradecahydro-6a,9-methanocyclohepta[a]naphthalene-4-carboxylic acid |
Calculated chemistry of [ 6730-83-2 ]
Physicochemical Properties
Num. heavy atoms : |
22 |
Num. arom. heavy atoms : |
0 |
Fraction Csp3 : |
0.85 |
Num. rotatable bonds : |
1 |
Num. H-bond acceptors : |
2.0 |
Num. H-bond donors : |
1.0 |
Molar Refractivity : |
90.32 |
TPSA : |
37.3 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
Yes |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
Yes |
CYP2C9 inhibitor : |
Yes |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-4.29 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
2.93 |
Log Po/w (XLOGP3) : |
5.43 |
Log Po/w (WLOGP) : |
5.04 |
Log Po/w (MLOGP) : |
4.63 |
Log Po/w (SILICOS-IT) : |
4.33 |
Consensus Log Po/w : |
4.47 |
Druglikeness
Lipinski : |
1.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
1.0 |
Bioavailability Score : |
0.56 |
Water Solubility
Log S (ESOL) : |
-5.07 |
Solubility : |
0.00257 mg/ml ; 0.00000851 mol/l |
Class : |
Moderately soluble |
Log S (Ali) : |
-5.97 |
Solubility : |
0.000325 mg/ml ; 0.00000107 mol/l |
Class : |
Moderately soluble |
Log S (SILICOS-IT) : |
-4.11 |
Solubility : |
0.0233 mg/ml ; 0.0000771 mol/l |
Class : |
Moderately soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
4.91 |