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CAS 363610-34-8 2(3H)-Naphthalenone, 4,4a,5,6,7,8-hexahydro-7,8-dihydroxy-4a,8-dimethyl-, (4aR,7R,8R)- (9CI) molecular structure lightbox
CAS RN: 363610-34-8

2(3H)-Naphthalenone, 4,4a,5,6,7,8-hexahydro-7,8-dihydroxy-4a,8-dimethyl-, (4aR,7R,8R)- (9CI)

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  • Product code: starshine_CAS363610-34-8
  • Purity/Analytical Methods: >99.0%
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363610-34-8 / (4aR,7R,8R)-7,8-dihydroxy-4a,8-dimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-one

Standard CAS: 363610-34-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
363610-34-8
Multi CAS
Yes
Molecular Formula
C12H18O3
Molecular Weight
210.270000
Exact Mass
210.125594
InChI
InChI=1S/C12H18O3/c1-11-5-3-8(13)7-9(11)12(2,15)10(14)4-6-11/h7,10,14-15H,3-6H2,1-2H3/t10-,11+,12-/m1/s1
InChIKey
ORLGUEREMYIFNG-GRYCIOLGSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.75
H-bond acceptors
3
H-bond donors
2
Molar refractivity
56.3
TPSA
57.53

LogP / Solubility

WLOGP
1.19
MLOGP
1.05
Consensus LogP
0.75
Log S (ESOL)
-1.89
Class (ESOL)
Soluble
Log S (Ali)
-2.14
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.01
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.16

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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