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CAS 256445-66-6 Schleicheol 1 molecular structure lightbox
CAS RN: 256445-66-6

Schleicheol 1

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Batchno.20251106 1mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS256445-66-6
  • Purity/Analytical Methods: >99.0%
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256445-66-6 / (3S,7R,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-7-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

Standard CAS: 256445-66-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
256445-66-6
Multi CAS
No
Molecular Formula
C30H52O2
Molecular Weight
444.700000
Exact Mass
444.396731
SMILES
CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C=C4[C@@]3(CC[C@@H](C4)O)C)OC)C)C(C)C
InChI
InChI=1S/C30H52O2/c1-8-21(19(2)3)10-9-20(4)24-11-12-25-28-26(14-16-30(24,25)6)29(5)15-13-23(31)17-22(29)18-27(28)32-7/h18-21,23-28,31H,8-17H2,1-7H3/t20-,21-,23+,24-,25+,26+,27+,28+,29+,30-/m1/s1
InChIKey
LJJLFLNKMQSUFO-XNXDZERNSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Fraction Csp3
0.93
Rotatable bonds
7
H-bond acceptors
2
H-bond donors
1
Molar refractivity
134.4
TPSA
29.46

LogP / Solubility

WLOGP
7.65
MLOGP
6.76
XLogP3
8.8
Consensus LogP
7.74
Log S (ESOL)
-6.95
Class (ESOL)
Insoluble
Log S (Ali)
-8.73
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.74
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

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

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