CAS RN: 1333111-40-2
3-Phenanthrenecarboxylic acid, 9-cyclopropyl-
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260517 | 250mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1333111-40-2
- Purity/Analytical Methods: >99.0%
1333111-40-2 / 9-cyclopropylphenanthrene-3-carboxylic acid
Basic Information
CAS
1333111-40-2
Multi CAS
No
Molecular Formula
C18H14O2
Molecular Weight
262.300000
Exact Mass
262.099380
SMILES
C1CC1C2=CC3=C(C=C(C=C3)C(=O)O)C4=CC=CC=C42
InChI
InChI=1S/C18H14O2/c19-18(20)13-8-7-12-9-16(11-5-6-11)14-3-1-2-4-15(14)17(12)10-13/h1-4,7-11H,5-6H2,(H,19,20)
InChIKey
OUWRRDKZWBVAHB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
14
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
80.39
TPSA
37.3
LogP / Solubility
WLOGP
4.57
MLOGP
4.03
XLogP3
4.9
Consensus LogP
4.5
Log S (ESOL)
-4.73
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.01
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.4
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.08
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
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