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CAS 120444-71-5 DERAMCICLANE molecular structure lightbox
CAS RN: 120444-71-5

DERAMCICLANE

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250901 10mg In stock Shanghai Inquiry
Batchno.20250823 25mg In stock Shanghai Inquiry
Batchno.20260121 50mg In stock Shanghai Inquiry
Batchno.20260511 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS120444-71-5
  • Purity/Analytical Methods: >99.0%
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120444-71-5 / N,N-dimethyl-2-[[(1R,2S,4R)-1,7,7-trimethyl-2-phenyl-2-bicyclo[2.2.1]heptanyl]oxy]ethanamine

Deramciclane | deramciclano | O5KFK61E74

Standard CAS: 120444-71-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
120444-71-5
Multi CAS
Yes
Molecular Formula
C20H31NO
Molecular Weight
301.500000
Exact Mass
301.240565
SMILES
C[C@@]12CC[C@@H](C1(C)C)C[C@@]2(C3=CC=CC=C3)OCCN(C)C
InChI
InChI=1S/C20H31NO/c1-18(2)17-11-12-19(18,3)20(15-17,22-14-13-21(4)5)16-9-7-6-8-10-16/h6-10,17H,11-15H2,1-5H3/t17-,19-,20+/m1/s1
InChIKey
QOBGWWQAMAPULA-RLLQIKCJSA-N
Synonyms
Deramciclane deramciclano O5KFK61E74 EGIS-3886 EGYT-3886

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.7
Rotatable bonds
5
H-bond acceptors
2
Molar refractivity
91.86
TPSA
12.47

LogP / Solubility

WLOGP
4.31
MLOGP
3.8
XLogP3
4.4
Consensus LogP
4.17
Log S (ESOL)
-4.29
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.14
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.79
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.5

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6

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