CAS RN: 116865-09-9
Monohydroxyisoaflavinine
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250910 | 1mg | Out of stock | Inquiry |
- Product code: starshine_CAS116865-09-9
- Purity/Analytical Methods: >99.0%
116865-09-9 / 8-(1H-indol-3-yl)-4,4a,7-trimethyl-9-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,8,9,10,11-dodecahydrobenzo[d]naphthalene-1,5-diol
Monohydroxyisoaflavinine | 8-(1H-indol-3-yl)-4,4a,7-trimethyl-9-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,8,9,10,11-dodecahydrobenzo[d]naphthalene-1,5-diol | orb1681125
Basic Information
CAS
116865-09-9
Multi CAS
Yes
Molecular Formula
C28H39NO2
Molecular Weight
421.600000
Exact Mass
421.298079
SMILES
CC1CCC(C23C1(C(CC(C2C(C(CC3)C(=C)C)C4=CNC5=CC=CC=C54)C)O)C)O
InChI
InChI=1S/C28H39NO2/c1-16(2)19-12-13-28-23(30)11-10-18(4)27(28,5)24(31)14-17(3)26(28)25(19)21-15-29-22-9-7-6-8-20(21)22/h6-9,15,17-19,23-26,29-31H,1,10-14H2,2-5H3
InChIKey
KHMAONVROPNUDX-UHFFFAOYSA-N
Synonyms
Monohydroxyisoaflavinine
8-(1H-indol-3-yl)-4,4a,7-trimethyl-9-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,8,9,10,11-dodecahydrobenzo[d]naphthalene-1,5-diol
orb1681125
CHEBI:201704
REA86509
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
9
Fraction Csp3
0.64
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
3
Molar refractivity
126.8
TPSA
56.25
LogP / Solubility
WLOGP
6.04
MLOGP
5.34
XLogP3
6.3
Consensus LogP
5.89
Log S (ESOL)
-6.34
Class (ESOL)
Insoluble
Log S (Ali)
-7.38
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.65
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
9
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