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CAS 65445-14-9 BRN 4715875 molecular structure lightbox
CAS RN: 65445-14-9

BRN 4715875

  • Product code: SSC-175107
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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: 0.1g
  • Available purity: ＞97%
  • 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 65445-14-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ＞97% 0 Out of Stock Beijing Inquiry

65445-14-9 / 5-[2-[7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

Standard CAS: 65445-14-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
65445-14-9
Multi CAS
Yes
Molecular Formula
C27H44O2
Molecular Weight
400.600000
Exact Mass
400.334131
InChI
InChI=1S/C27H44O2/c1-18(2)8-6-9-19(3)24-13-14-25-21(10-7-15-27(24,25)5)11-12-22-16-23(28)17-26(29)20(22)4/h11-12,18-19,23-26,28-29H,4,6-10,13-17H2,1-3,5H3/b21-11+,22-12+/t19-,23-,24-,25+,26+,27-/m1/s1
InChIKey
OFHCOWSQAMBJIW-AOSUDXALSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Fraction Csp3
0.78
Rotatable bonds
6
H-bond acceptors
2
H-bond donors
2
Molar refractivity
122.58
TPSA
40.46

LogP / Solubility

WLOGP
6.59
MLOGP
5.82
XLogP3
6.8
Consensus LogP
6.4
Log S (ESOL)
-6.08
Class (ESOL)
Insoluble
Log S (Ali)
-7.6
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.45
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)
-0.49

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5

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