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CAS 139954-00-0 palbinone molecular structure lightbox
CAS RN: 139954-00-0

palbinone

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Batchno.20251215 5mg Out of stock Inquiry
  • Product code: starshine_CAS139954-00-0
  • Purity/Analytical Methods: >99.0%
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139954-00-0 / (3S,5R,8R,9R,10S,14S)-3,17-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-15,16-dione

Standard CAS: 139954-00-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
139954-00-0
Multi CAS
No
Molecular Formula
C22H30O4
Molecular Weight
358.500000
Exact Mass
358.214409
SMILES
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C=CC4=C(C(=O)C(=O)[C@]43C)O)C)(C)C)O
InChI
InChI=1S/C22H30O4/c1-19(2)13-8-11-21(4)14(20(13,3)10-9-15(19)23)7-6-12-16(24)17(25)18(26)22(12,21)5/h6-7,13-15,23-24H,8-11H2,1-5H3/t13-,14+,15-,20-,21+,22-/m0/s1
InChIKey
KIAKLFLISZCITK-PPAUHQMUSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Fraction Csp3
0.73
H-bond acceptors
4
H-bond donors
2
Molar refractivity
98.37
TPSA
74.6

LogP / Solubility

WLOGP
3.75
MLOGP
3.32
XLogP3
3.7
Consensus LogP
3.59
Log S (ESOL)
-4.42
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.2
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.1
Class (SILICOS-IT)
Slightly soluble

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)
-2.25

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6

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