![CAS 119400-86-1 9H-Cyclohepta[a]naphthalen-9-one,1,2,3,4- tetrahydro-10-hydroxy-4,4,8-trimethyl- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/119400-86-1.gif)
CAS RN: 119400-86-1
9H-Cyclohepta[a]naphthalen-9-one,1,2,3,4- tetrahydro-10-hydroxy-4,4,8-trimethyl-
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS119400-86-1
- Purity/Analytical Methods: >99.0%
119400-86-1 / 9-hydroxy-4,4,8-trimethyl-2,3-dihydro-1H-cyclohepta[a]naphthalen-10-one
Salviolone | 9-hydroxy-4,4,8-trimethyl-2,3-dihydro-1H-cyclohepta[a]naphthalen-10-one | 9-hydroxy-4,4,8-trimethyl-2,3-dihydro-1H-cyclohepta(a)naphthalen-10-one
Basic Information
CAS
119400-86-1
Multi CAS
Yes
Molecular Formula
C18H20O2
Molecular Weight
268.300000
Exact Mass
268.146330
SMILES
CC1=C(C(=O)C=C2C3=C(C=CC2=C1)C(CCC3)(C)C)O
InChI
InChI=1S/C18H20O2/c1-11-9-12-6-7-15-13(5-4-8-18(15,2)3)14(12)10-16(19)17(11)20/h6-7,9-10H,4-5,8H2,1-3H3,(H,19,20)
InChIKey
QATRODNHXVHGNU-UHFFFAOYSA-N
Synonyms
Salviolone
9-hydroxy-4,4,8-trimethyl-2,3-dihydro-1H-cyclohepta[a]naphthalen-10-one
9-hydroxy-4,4,8-trimethyl-2,3-dihydro-1H-cyclohepta(a)naphthalen-10-one
RefChem:181058
9H-Cyclohepta[a]naphthalen-9-one,1,2,3,4- tetrahydro-10-hydroxy-4,4,8-trimethyl-
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
11
Fraction Csp3
0.39
H-bond acceptors
2
H-bond donors
1
Molar refractivity
82.58
TPSA
37.3
LogP / Solubility
WLOGP
3.83
MLOGP
3.38
XLogP3
3.1
Consensus LogP
3.44
Log S (ESOL)
-4.32
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.52
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.58
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)
-1.64
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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