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CAS 122914-94-7 3-O-Acetylandrostenone hydrazone molecular structure lightbox
CAS RN: 122914-94-7

3-O-Acetylandrostenone hydrazone

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251009 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS122914-94-7
  • Purity/Analytical Methods: >99.0%
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122914-94-7 / [(3S,8R,9S,10R,13S,14S,17E)-17-hydrazinylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

Standard CAS: 122914-94-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
122914-94-7
Multi CAS
No
Molecular Formula
C21H32N2O2
Molecular Weight
344.500000
Exact Mass
344.246378
SMILES
CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]\4([C@H]([C@@H]3CC=C2C1)CC/C4=N\N)C)C
InChI
InChI=1S/C21H32N2O2/c1-13(24)25-15-8-10-20(2)14(12-15)4-5-16-17-6-7-19(23-22)21(17,3)11-9-18(16)20/h4,15-18H,5-12,22H2,1-3H3/b23-19+/t15-,16-,17-,18-,20-,21-/m0/s1
InChIKey
AVVTXAOOIGIGOW-QHWRBBGISA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Fraction Csp3
0.81
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
98.88
TPSA
64.68

LogP / Solubility

WLOGP
4.2
MLOGP
3.71
XLogP3
3.7
Consensus LogP
3.87
Log S (ESOL)
-4.55
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.41
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.5
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)
-1.84

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

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