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CAS 1231-96-5 9,11-Dehydro Ethynyl Estradiol molecular structure lightbox
CAS RN: 1231-96-5

9,11-Dehydro Ethynyl Estradiol

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260605 10mg / 25mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1231-96-5
  • Purity/Analytical Methods: >99.0%
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1231-96-5 / (8S,13S,14S,17R)-17-ethynyl-13-methyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

Standard CAS: 1231-96-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1231-96-5
Multi CAS
No
Molecular Formula
C20H22O2
Molecular Weight
294.400000
Exact Mass
294.161980
SMILES
C[C@]12CC=C3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)O
InChI
InChI=1S/C20H22O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7-8,12,17-18,21-22H,4,6,9-11H2,2H3/t17-,18+,19+,20+/m1/s1
InChIKey
DUZHXWCAIBMQPI-FYQPLNBISA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
87.13
TPSA
40.46

LogP / Solubility

WLOGP
3.52
MLOGP
3.11
XLogP3
3.3
Consensus LogP
3.31
Log S (ESOL)
-4.09
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.52
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.5
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.01

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
5

Safety & Transport

Pictogram(s)
Irritant Health Hazard Environmental Hazard
Signal
Danger
GHS Hazard Statements
H302 (95%): Harmful if swallowed [Warning Acute toxicity, oral] H350 (95%): May cause cancer [Danger Carcinogenicity] H360FD (85%): May damage fertility; May damage the unborn child [Danger Reproductive toxicity] H372 (85%): Causes damage to organs through prolonged or repeated exposure [Danger Specific target organ toxicity, repeated exposure] H400 (85%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
Precautionary Statement Codes
P203, P260, P264, P270, P273, P280, P301+P317, P318, P319, P330, P391, P405, and P501

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