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CAS 1263195-02-3 N-Acetyl Norgestimate-d6, BR molecular structure lightbox
CAS RN: 1263195-02-3

N-Acetyl Norgestimate-d6, BR

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251016 5mg Out of stock 15 business days Inquiry
  • Product code: LINN874266
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1263195-02-3 / [(8R,9S,10R,13S,14S,17R)-3-acetyloxyimino-2,2,4,6,6,10-hexadeuterio-13-ethyl-17-ethynyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate

Standard CAS: 1263195-02-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1263195-02-3
Multi CAS
No
Molecular Formula
C25H33NO4
Molecular Weight
417.600000
Exact Mass
417.278619
SMILES
[2H]C1=C2[C@](CC(C1=NOC(=O)C)([2H])[2H])([C@H]3CC[C@]4([C@H]([C@@H]3CC2([2H])[2H])CC[C@]4(C#C)OC(=O)C)CC)[2H]
InChI
InChI=1S/C25H33NO4/c1-5-24-13-11-21-20-10-8-19(26-30-17(4)28)15-18(20)7-9-22(21)23(24)12-14-25(24,6-2)29-16(3)27/h2,15,20-23H,5,7-14H2,1,3-4H3/t20-,21+,22+,23-,24-,25-/m0/s1/i7D2,8D2,15D,20D
InChIKey
JWLHCJCKDYVRNJ-SPCVQPNWSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Fraction Csp3
0.72
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
114.23
TPSA
64.96

LogP / Solubility

WLOGP
4.8
MLOGP
4.25
XLogP3
4.2
Consensus LogP
4.42
Log S (ESOL)
-5.22
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.4
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.68
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.82

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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