CAS RN: 37275-49-3
Hydroxydicyclopentadiene (so called)
Product Availability
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2 package records2 with current stock1 grade group
- Product code: ICTH0384
- Purity/Analytical Methods: >90.0%(GC)
37275-49-3 / tricyclo[5.2.1.02,6]dec-4-en-8-ol
Basic Information
CAS
37275-49-3
Multi CAS
Yes
Molecular Formula
C10H14O
Molecular Weight
150.220000
Exact Mass
150.104465
InChI
InChI=1S/C10H14O/c11-10-5-6-4-9(10)8-3-1-2-7(6)8/h1,3,6-11H,2,4-5H2
InChIKey
LDUKQFUHJZHLRC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.8
H-bond acceptors
1
H-bond donors
1
Molar refractivity
42.96
TPSA
20.23
LogP / Solubility
WLOGP
1.58
MLOGP
1.38
XLogP3
1.6
Consensus LogP
1.52
Log S (ESOL)
-1.77
Class (ESOL)
Soluble
Log S (Ali)
-1.93
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.95
Class (SILICOS-IT)
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)
-2.51
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6
