Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ＞97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ＞97% | 0 Out of Stock | Beijing | Inquiry |
172611-73-3 / 3-hydroxy-2-[N-[4-(hydroxymethyl)phenyl]-C-(2-methylpropyl)carbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one
Basic Information
CAS
172611-73-3
Multi CAS
No
Molecular Formula
C20H27NO3
Molecular Weight
329.400000
Exact Mass
329.199094
SMILES
CC(C)CC(=NC1=CC=C(C=C1)CO)C2=C(CC(CC2=O)(C)C)O
InChI
InChI=1S/C20H27NO3/c1-13(2)9-16(21-15-7-5-14(12-22)6-8-15)19-17(23)10-20(3,4)11-18(19)24/h5-8,13,22-23H,9-12H2,1-4H3
InChIKey
UKAQNIKHOWTQFY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
96.59
TPSA
69.89
LogP / Solubility
WLOGP
4.5
MLOGP
3.97
XLogP3
3.2
Consensus LogP
3.89
Log S (ESOL)
-4.57
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.51
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.14
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.54
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
2.5
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