IPAD-DB ID | C00427 |
Name | Betulin |
Category | Natural compounds |
2D Structure |
|
3D Structure | |
Molecular Formula | C 3 0 H 5 0 O 2 |
Molecular Weight | 442.7g/mol |
IUPAC Name | (1R, 3aS, 5aR, 5bR, 7aR, 9S, 11aR, 11bR, 13aR, 13bR)-3a-(hydroxymethyl)-5a, 5b, 8, 8, 11a-pentamethyl-1-prop-1-en-2-yl-1, 2, 3, 4, 5, 6, 7, 7a, 9, 10, 11, 11b, 12, 13, 13a, 13b-hexadecahydrocyclopenta[a]chrysen-9-ol |
InChI | InChI=1S/C30H50O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3, 4)22(27)11-14-29(23, 28)7/h20-25, 31-32H, 1, 8-18H2, 2-7H3/t20-, 21+, 22-, 23+, 24-, 25+, 27-, 28+, 29+, 30+/m0/s1 |
InChIKey | FVWJYYTZTCVBKE-ROUWMTJPSA-N |
Canonical SMILES | CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)CO |
PubChem CID | 72326 |
DrugBank Accession Number | - |
CAS Registry Number | 473-98-3 |
Molecular Weight(Computed by SwissADME) | 442.72 |
Hac(Computed by SwissADME) | 32 |
Volume(Computed by ADMETlab 2.0) | 499.598 |
Density(Computed by ADMETlab 2.0) | 0.885 |
nRing(Computed by ADMETlab 2.0) | 5 |
MaxRing(Computed by ADMETlab 2.0) | 21 |
nHet(Computed by ADMETlab 2.0) | 2 |
fChar(Computed by ADMETlab 2.0) | 0 |
nRig(Computed by ADMETlab 2.0) | 26 |
Flexibility(Computed by ADMETlab 2.0) | 0.077 |
Stero Centers(Computed by ADMETlab 2.0) | 10 |
LogS(Computed by ADMETlab 2.0) | -5.112 |
LogD(Computed by ADMETlab 2.0) | 4.947 |
logP(Computed by ADMETlab 2.0) | 7 |
TPSA(Computed by SwissADME) | 40.46 Ų |
Hbond Acceptor(Computed by SwissADME) | 2 |
Hbond Donor(Computed by SwissADME) | 2 |
Rotatable Bonds(Computed by SwissADME) | 2 |
GI Absorption(Computed by SwissADME) | Low |
BBB(blood-brain barrier) Permeant(Computed by SwissADME) | No |
P-gp Substrate(Computed by SwissADME) | No |
CYP1A2 Inhibitor(Computed by SwissADME) | No |
CYP2C19 Inhibitor(Computed by SwissADME) | No |
CYP2C9 Inhibitor(Computed by SwissADME) | No |
CYP2D6 Inhibitor(Computed by SwissADME) | No |
CYP3A4 Inhibitor(Computed by SwissADME) | No |
log Kp(Skin Permeation)(Computed by SwissADME) | -3.12 cm/s |
Lipinski(Computed by SwissADME) | Yes, 1 violation: MLOGP>4.15 |
Ghose(Computed by SwissADME) | No, 3 violations: WLOGP>5.6, MR>130, #atoms>70 |
Veber(Computed by SwissADME) | Yes |
Egan(Computed by SwissADME) | No, 1 violation: WLOGP>5.88 |
Muegge(Computed by SwissADME) | No, 1 violation: XLOGP3>5 |
Bioavailability Score(Computed by SwissADME) | 0.55 |