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CAS 1271728-07-4 NSC 9705-d8 molecular structure lightbox
CAS RN: 1271728-07-4

NSC 9705-d8

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Batchno.20251020 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS1271728-07-4
  • Purity/Analytical Methods: >99.0%
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1271728-07-4 / (8S,9S,10R,11S,13S,14S,17S)-2,2,4,6,6,17-hexadeuterio-17-(2,2-dideuterio-2-hydroxyacetyl)-11-hydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one

Standard CAS: 1271728-07-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1271728-07-4
Multi CAS
No
Molecular Formula
C21H30O4
Molecular Weight
354.500000
Exact Mass
354.264623
SMILES
[2H]C1=C2[C@](CC(C1=O)([2H])[2H])([C@H]3[C@H](C[C@]4([C@H]([C@@H]3CC2([2H])[2H])CC[C@]4([2H])C(=O)C([2H])([2H])O)C)O)C
InChI
InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1/i3D2,7D2,9D,11D2,16D
InChIKey
OMFXVFTZEKFJBZ-VWODBOJYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Fraction Csp3
0.81
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
93.68
TPSA
74.6

LogP / Solubility

WLOGP
2.67
MLOGP
2.36
XLogP3
1.9
Consensus LogP
2.31
Log S (ESOL)
-3.54
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.33
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.37
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.94

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
6.5

Safety & Transport

Pictogram(s)
Irritant Health Hazard
Signal
Warning
GHS Hazard Statements
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin] H361 (100%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]
Precautionary Statement Codes
P203, P261, P272, P280, P302+P352, P318, P321, P333+P317, P362+P364, P405, and P501

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