CAS RN: 142546-15-4
Sageone
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250728 | 1mg | Out of stock | Inquiry |
- Product code: starshine_CAS142546-15-4
- Purity/Analytical Methods: >99.0%
142546-15-4 / 5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,9,10-tetrahydrophenanthren-4-one
Basic Information
CAS
142546-15-4
Multi CAS
No
Molecular Formula
C19H24O3
Molecular Weight
300.400000
Exact Mass
300.172545
SMILES
CC(C)C1=C(C(=C2C(=C1)CCC3=C2C(=O)CCC3(C)C)O)O
InChI
InChI=1S/C19H24O3/c1-10(2)12-9-11-5-6-13-16(15(11)18(22)17(12)21)14(20)7-8-19(13,3)4/h9-10,21-22H,5-8H2,1-4H3
InChIKey
NPQAMUFQEFLLCY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
87.12
TPSA
57.53
LogP / Solubility
WLOGP
4.31
MLOGP
3.8
XLogP3
3.7
Consensus LogP
3.94
Log S (ESOL)
-4.55
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.14
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.31
Class (SILICOS-IT)
Slightly soluble
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
No
Log Kp (skin permeation)
-1.49
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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