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CAS 1362-42-1 ABSINTHIN molecular structure lightbox
CAS RN: 1362-42-1

ABSINTHIN

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  • Product code: starshine_CAS1362-42-1
  • Purity/Analytical Methods: >99.0%
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1362-42-1 / (1R,2R,5S,8S,9S,12S,13R,14S,15S,16R,17S,20S,21S,24S)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.01,16.02,14.04,13.05,9.020,24]hexacosa-3,25-diene-7,22-dione

Standard CAS: 1362-42-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1362-42-1
Multi CAS
No
Molecular Formula
C30H40O6
Molecular Weight
496.600000
Exact Mass
496.282489
SMILES
C[C@H]1[C@@H]2CC[C@]([C@@H]3[C@H]4[C@H]5C=C([C@@]6([C@H]4C(=C3[C@H]2OC1=O)C)[C@@H]5[C@@](CC[C@@H]7[C@@H]6OC(=O)[C@H]7C)(C)O)C)(C)O
InChI
InChI=1S/C30H40O6/c1-12-11-18-20-21(30(12)24(18)29(6,34)10-8-17-14(3)27(32)36-25(17)30)15(4)19-22(20)28(5,33)9-7-16-13(2)26(31)35-23(16)19/h11,13-14,16-18,20-25,33-34H,7-10H2,1-6H3/t13-,14-,16-,17-,18+,20-,21-,22-,23-,24-,25-,28-,29-,30+/m0/s1
InChIKey
PZHWYURJZAPXAN-ILOFNVQHSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Fraction Csp3
0.8
H-bond acceptors
6
H-bond donors
2
Molar refractivity
131.12
TPSA
93.06

LogP / Solubility

WLOGP
3.8
MLOGP
3.38
XLogP3
2.2
Consensus LogP
3.13
Log S (ESOL)
-5.31
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.38
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.04
Class (SILICOS-IT)
Insoluble

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
Yes
Log Kp (skin permeation)
-3.05

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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