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CAS 3986-89-8 BISNORCHOLENALDEHYDE molecular structure lightbox
CAS RN: 3986-89-8

BISNORCHOLENALDEHYDE

  • Product code: SSC-147632
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 3986-89-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry

3986-89-8 / (2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal

Standard CAS: 3986-89-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
3986-89-8
Multi CAS
Yes
Molecular Formula
C22H32O2
Molecular Weight
328.500000
Exact Mass
328.240230
InChI
InChI=1S/C22H32O2/c1-14(13-23)18-6-7-19-17-5-4-15-12-16(24)8-10-21(15,2)20(17)9-11-22(18,19)3/h12-14,17-20H,4-11H2,1-3H3/t14-,17+,18-,19+,20+,21+,22-/m1/s1
InChIKey
XVPJEGGIGJLDQK-HOFZUOGSSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Fraction Csp3
0.82
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
95.43
TPSA
34.14

LogP / Solubility

WLOGP
4.97
MLOGP
4.39
XLogP3
4.6
Consensus LogP
4.65
Log S (ESOL)
-4.88
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.84
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.16
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.2

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5

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