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CAS 2364-23-0 Clerosterol molecular structure lightbox
CAS RN: 2364-23-0

Clerosterol

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Batchno.20260604 1mg Out of stock Inquiry
  • Product code: starshine_CAS2364-23-0
  • Purity/Analytical Methods: >99.0%
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2364-23-0 / (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

Standard CAS: 2364-23-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2364-23-0
Multi CAS
No
Molecular Formula
C29H48O
Molecular Weight
412.700000
Exact Mass
412.370516
SMILES
CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(=C)C
InChI
InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,20-21,23-27,30H,2,7-9,11-18H2,1,3-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1
InChIKey
GHGKPLPBPGYSOO-VJSFXXLFSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Fraction Csp3
0.86
Rotatable bonds
6
H-bond acceptors
1
H-bond donors
1
Molar refractivity
128.19
TPSA
20.23

LogP / Solubility

WLOGP
7.94
MLOGP
7.02
XLogP3
9.3
Consensus LogP
8.09
Log S (ESOL)
-7.01
Class (ESOL)
Insoluble
Log S (Ali)
-8.68
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.66
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)
0.4

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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