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CAS 1035-77-4 17-BETA-ESTRADIOL 3-METHYL ETHER molecular structure lightbox
CAS RN: 1035-77-4

17-BETA-ESTRADIOL 3-METHYL ETHER

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  • Product code: starshine_CAS1035-77-4
  • Purity/Analytical Methods: >99.0%
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1035-77-4 / (8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol

DTXSID50915458 | 3-Methoxyestra-1(10),2,4-trien-17-ol | RefChem:1068144

Standard CAS: 1035-77-4 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1035-77-4
Multi CAS
Yes
Molecular Formula
C19H26O2
Molecular Weight
286.400000
Exact Mass
286.193280
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)OC
InChI
InChI=1S/C19H26O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,6,11,15-18,20H,3,5,7-10H2,1-2H3/t15-,16-,17+,18+,19+/m1/s1
InChIKey
ULAADVBNYHGIBP-GFEQUFNTSA-N
Synonyms
DTXSID50915458 3-Methoxyestra-1(10),2,4-trien-17-ol RefChem:1068144 DTXCID10837844 Estra-1,3,5(10)-trien-17-ol,3-methoxy- (7CI,9CI)

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.68
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
83.62
TPSA
29.46

LogP / Solubility

WLOGP
3.91
MLOGP
3.45
XLogP3
3
Consensus LogP
3.45
Log S (ESOL)
-4.23
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.73
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.89
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.69

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501

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