CAS RN: 99694-87-8
TRIPTONOTERPENE
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4 package records0 with current stock2 grade groups
- Product code: starshine_CAS99694-87-8
- Purity/Analytical Methods: >99.0%
99694-87-8 / (4aS,10aR)-8-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
Basic Information
CAS
99694-87-8
Multi CAS
No
Molecular Formula
C20H28O2
Molecular Weight
300.400000
Exact Mass
300.208930
InChI
InChI=1S/C20H28O2/c1-12(2)13-6-8-15-14(18(13)22)7-9-16-19(3,4)17(21)10-11-20(15,16)5/h6,8,12,16,22H,7,9-11H2,1-5H3/t16-,20+/m0/s1
InChIKey
WENIWZBFJBCNNG-OXJNMPFZSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.65
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
89.38
TPSA
37.3
LogP / Solubility
WLOGP
4.72
MLOGP
4.17
XLogP3
4.9
Consensus LogP
4.6
Log S (ESOL)
-4.82
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.43
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.65
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)
-1.2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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