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CAS 103909-75-7 Maxacalcitol molecular structure lightbox
CAS RN: 103909-75-7

Maxacalcitol

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  • Product code: starshine_CAS103909-75-7
  • Purity/Analytical Methods: >99.0%
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103909-75-7 / trans-(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

5-[2-[1-[1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol | MC 1292 | DTXSID60861174

Standard CAS: 103909-75-7 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
103909-75-7
Multi CAS
Yes
Molecular Formula
C26H42O4
Molecular Weight
418.600000
Exact Mass
418.308310
SMILES
C[C@@H]([C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C)OCCC(C)(C)O
InChI
InChI=1S/C26H42O4/c1-17-20(15-21(27)16-24(17)28)9-8-19-7-6-12-26(5)22(10-11-23(19)26)18(2)30-14-13-25(3,4)29/h8-9,18,21-24,27-29H,1,6-7,10-16H2,2-5H3/b19-8+,20-9-/t18-,21+,22+,23-,24-,26+/m0/s1
InChIKey
DTXXSJZBSTYZKE-ZDQKKZTESA-N
Synonyms
5-[2-[1-[1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol MC 1292 DTXSID60861174 20-(3-hydroxy-3-methylbutoxy)-9,10-secopregna-5,7,10-triene-1,3-diol

Computed Properties

Structural Parameters

Heavy atom count
30
Fraction Csp3
0.77
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
3
Molar refractivity
121.05
TPSA
69.92

LogP / Solubility

WLOGP
4.69
MLOGP
4.16
XLogP3
3.5
Consensus LogP
4.12
Log S (ESOL)
-5
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.38
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-1.94

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)
Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral] H310 (100%): Fatal in contact with skin [Danger Acute toxicity, dermal] H315 (90.9%): Causes skin irritation [Warning Skin corrosion/irritation] H330 (90.9%): Fatal if inhaled [Danger Acute toxicity, inhalation]
Precautionary Statement Codes
P260, P262, P264, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P316, P320, P321, P330, P332+P317, P361+P364, P362+P364, P403+P233, P405, and P501

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