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CAS 17676-33-4 NEORUSCOGENIN molecular structure lightbox
CAS RN: 17676-33-4

NEORUSCOGENIN

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  • Product code: starshine_CAS17676-33-4
  • Purity/Analytical Methods: >99.0%
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17676-33-4 / (1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14,16-diol

Standard CAS: 17676-33-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
17676-33-4
Multi CAS
No
Molecular Formula
C27H40O4
Molecular Weight
428.600000
Exact Mass
428.292660
SMILES
C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4([C@@H](C[C@@H](C5)O)O)C)C)O[C@]16CCC(=C)CO6
InChI
InChI=1S/C27H40O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h5,16,18-24,28-29H,1,6-14H2,2-4H3/t16-,18+,19+,20-,21-,22-,23+,24-,25-,26-,27+/m0/s1
InChIKey
ALTRINCJVPIQNK-NHIXJPGBSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Fraction Csp3
0.85
H-bond acceptors
4
H-bond donors
2
Molar refractivity
119.07
TPSA
58.92

LogP / Solubility

WLOGP
4.6
MLOGP
4.08
XLogP3
4.1
Consensus LogP
4.26
Log S (ESOL)
-5.4
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.4
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.27
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)
-2.07

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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