CAS RN: 1617-70-5
LUPENONE
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS1617-70-5
- Purity/Analytical Methods: >99.0%
1617-70-5 / (1R,3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one
Basic Information
CAS
1617-70-5
Multi CAS
No
Molecular Formula
C30H48O
Molecular Weight
424.700000
Exact Mass
424.370516
SMILES
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)C
InChI
InChI=1S/C30H48O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-23,25H,1,9-18H2,2-8H3/t20-,21+,22-,23+,25+,27+,28-,29+,30+/m0/s1
InChIKey
GRBHNQFQFHLCHO-BHMAJAPKSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Fraction Csp3
0.9
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
129.65
TPSA
17.07
LogP / Solubility
WLOGP
8.23
MLOGP
7.27
XLogP3
9.6
Consensus LogP
8.37
Log S (ESOL)
-7.59
Class (ESOL)
Insoluble
Log S (Ali)
-8.99
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.37
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.53
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8
Safety & Transport
GHS Hazard Statements
Not Classified
Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.
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