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CAS 129453-61-8 Fulvestrant molecular structure lightbox
CAS RN: 129453-61-8

Fulvestrant

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5 package records5 with current stock2 grade groups
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  • Product code: ICTF1144
  • Purity/Analytical Methods: >98.0%(HPLC)
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129453-61-8 / (7R,8R,9S,13S,14S,17S)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

Standard CAS: 129453-61-8 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
129453-61-8
Multi CAS
No
Molecular Formula
C32H47F5O3S
Molecular Weight
606.800000
Exact Mass
606.316607
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@@H](CC4=C3C=CC(=C4)O)CCCCCCCCCS(=O)CCCC(C(F)(F)F)(F)F
InChI
InChI=1S/C32H47F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3/t22-,26-,27+,28+,29-,30+,41?/m1/s1
InChIKey
VWUXBMIQPBEWFH-WCCTWKNTSA-N

Physical Properties

Appearance
White powder ... the solution for injection is a clear, colorless to yellow, viscous liquid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
41
Aromatic heavy atom count
6
Fraction Csp3
0.81
Rotatable bonds
14
H-bond acceptors
3
H-bond donors
2
Molar refractivity
152.65
TPSA
57.53

LogP / Solubility

WLOGP
8.68
MLOGP
7.69
XLogP3
9.2
Consensus LogP
8.52
Log S (ESOL)
-8.26
Class (ESOL)
Insoluble
Log S (Ali)
-10.8
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.49
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.26

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8

Safety & Transport

Pictogram(s)
Irritant Health Hazard Environmental Hazard
Signal
Danger
GHS Hazard Statements
H302 (17.6%): Harmful if swallowed [Warning Acute toxicity, oral] H319 (11.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H360 (76.5%): May damage fertility or the unborn child [Danger Reproductive toxicity] H362 (64.7%): May cause harm to breast-fed children [Reproductive toxicity, effects on or via lactation] H373 (17.6%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]
Precautionary Statement Codes
P203, P260, P263, P264, P264+P265, P270, P273, P280, P301+P317, P305+P351+P338, P318, P319, P330, P337+P317, P391, P405, and P501

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