CAS RN: 25330-21-6
(1R,8aα)-Decahydro-1-methyl-6-methylene-4β-isopropyl-1α,4aβ-naphthalenediol
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS25330-21-6
- Purity/Analytical Methods: >99.0%
25330-21-6 / 1-methyl-6-methylidene-4-propan-2-yl-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1,4a-diol
Basic Information
CAS
25330-21-6
Multi CAS
No
Molecular Formula
C15H26O2
Molecular Weight
238.370000
Exact Mass
238.193280
SMILES
CC(C)C1CCC(C2C1(CC(=C)CC2)O)(C)O
InChI
InChI=1S/C15H26O2/c1-10(2)12-7-8-14(4,16)13-6-5-11(3)9-15(12,13)17/h10,12-13,16-17H,3,5-9H2,1-2,4H3/t12-,13-,14+,15+/m0/s1
InChIKey
AHNGXHRYFGQWSL-BYNSBNAKSA-N
Physical Properties
Melting Point
170 - 171.5 °C
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
17
Fraction Csp3
0.87
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
69.62
TPSA
40.46
LogP / Solubility
WLOGP
2.89
MLOGP
2.55
XLogP3
2.4
Consensus LogP
2.61
Log S (ESOL)
-3.07
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.6
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.73
Class (SILICOS-IT)
Poorly 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)
-2.12
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
3.5
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