CAS RN: 185845-89-0
Pterodontic acid
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20251207 | 5mg | Out of stock | Inquiry |
- Product code: starshine_CAS185845-89-0
- Purity/Analytical Methods: >99.0%
185845-89-0 / 2-[(2R,4aR,8S)-4a,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]prop-2-enoic acid
Basic Information
CAS
185845-89-0
Multi CAS
No
Molecular Formula
C15H22O2
Molecular Weight
234.330000
Exact Mass
234.161980
SMILES
C[C@H]1CCC[C@]2(C1=C[C@@H](CC2)C(=C)C(=O)O)C
InChI
InChI=1S/C15H22O2/c1-10-5-4-7-15(3)8-6-12(9-13(10)15)11(2)14(16)17/h9-10,12H,2,4-8H2,1,3H3,(H,16,17)/t10-,12+,15+/m0/s1
InChIKey
PHYJIMYAZBSQFJ-JVLSTEMRSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Fraction Csp3
0.67
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
68.7
TPSA
37.3
LogP / Solubility
WLOGP
3.79
MLOGP
3.34
XLogP3
4.3
Consensus LogP
3.81
Log S (ESOL)
-3.55
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.22
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.57
Class (SILICOS-IT)
Slightly soluble
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
No
Log Kp (skin permeation)
-1.46
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
3
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