CAS RN: 155073-73-7
11-Deoxyalisol B
Product Availability
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3 package records2 with current stock2 grade groups
- Product code: starshine_CAS155073-73-7
- Purity/Analytical Methods: >99.0%
155073-73-7 / (5R,8S,9S,10R,14R)-17-[(2R,4S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one
Basic Information
CAS
155073-73-7
Multi CAS
No
Molecular Formula
C30H48O3
Molecular Weight
456.700000
Exact Mass
456.360345
SMILES
C[C@H](C[C@@H]([C@@H]1C(O1)(C)C)O)C2=C3CC[C@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@@]4([C@]3(CC2)C)C)(C)C)C
InChI
InChI=1S/C30H48O3/c1-18(17-21(31)25-27(4,5)33-25)19-11-15-29(7)20(19)9-10-23-28(6)14-13-24(32)26(2,3)22(28)12-16-30(23,29)8/h18,21-23,25,31H,9-17H2,1-8H3/t18-,21+,22+,23+,25-,28+,29+,30+/m1/s1
InChIKey
FRARORPBMYOKKW-DNRQRXMOSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Fraction Csp3
0.9
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
132.79
TPSA
49.83
LogP / Solubility
WLOGP
6.87
MLOGP
6.08
XLogP3
6
Consensus LogP
6.32
Log S (ESOL)
-6.74
Class (ESOL)
Insoluble
Log S (Ali)
-8.26
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.81
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)
-0.63
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
7.5
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