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CAS 1255639-56-5 16α-Estriol-13C3 (16α-Hydroxyestradiol-[2,3,4-13C3]) (CertiMass solution) molecular structure lightbox
CAS RN: 1255639-56-5

16α-Estriol-13C3 (16α-Hydroxyestradiol-[2,3,4-13C3]) (CertiMass solution)

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250110 100μg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1255639-56-5
  • Purity/Analytical Methods: >99.0%
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1255639-56-5 / (8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol

Standard CAS: 1255639-56-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1255639-56-5
Multi CAS
No
Molecular Formula
C18H24O3
Molecular Weight
291.360000
Exact Mass
291.182609
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=[13CH][13C](=[13CH]4)O
InChI
InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1/i3+1,8+1,11+1
InChIKey
PROQIPRRNZUXQM-FDFADMNFSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.67
H-bond acceptors
3
H-bond donors
3
Molar refractivity
80.12
TPSA
60.69

LogP / Solubility

WLOGP
2.58
MLOGP
2.28
XLogP3
2.5
Consensus LogP
2.45
Log S (ESOL)
-3.46
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.79
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.68
Class (SILICOS-IT)
Poorly 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)
-2.65

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
6

Safety & Transport

Pictogram(s)
Health Hazard
Signal
Danger
GHS Hazard Statements
H351 (100%): Suspected of causing cancer [Warning Carcinogenicity] H360 (100%): May damage fertility or the unborn child [Danger Reproductive toxicity]
Precautionary Statement Codes
P203, P280, P318, P405, and P501

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