CAS RN: 2208-12-0
6-DEHYDROESTRONE
Product Availability
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4 package records2 with current stock2 grade groups
- Product code: starshine_CAS2208-12-0
- Purity/Analytical Methods: >99.0%
2208-12-0 / (8R,9S,13S,14S)-3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-one
Basic Information
CAS
2208-12-0
Multi CAS
No
Molecular Formula
C18H20O2
Molecular Weight
268.300000
Exact Mass
268.146330
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)C=CC4=C3C=CC(=C4)O
InChI
InChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2-5,10,14-16,19H,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
InChIKey
WTRRIQCGCGCMQA-CBZIJGRNSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.5
H-bond acceptors
2
H-bond donors
1
Molar refractivity
78.44
TPSA
37.3
LogP / Solubility
WLOGP
3.9
MLOGP
3.44
XLogP3
3.4
Consensus LogP
3.58
Log S (ESOL)
-4.18
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.57
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.64
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)
-1.59
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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