CAS RN: 1261296-29-0
(1S,2R,3R,8S)-4-(Hydroxymethyl)cubane-1-carboxylic acid
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS1261296-29-0
- Purity/Analytical Methods: >99.0%
1261296-29-0 / 4-(hydroxymethyl)cubane-1-carboxylic acid
Basic Information
CAS
1261296-29-0
Multi CAS
No
Molecular Formula
C10H10O3
Molecular Weight
178.180000
Exact Mass
178.062994
SMILES
C(C12C3C4C1C5C2C3C45C(=O)O)O
InChI
InChI=1S/C10H10O3/c11-1-9-2-5-3(9)7-4(9)6(2)10(5,7)8(12)13/h2-7,11H,1H2,(H,12,13)
InChIKey
QXKQUDFIQCNKLM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.9
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
40.53
TPSA
57.53
LogP / Solubility
WLOGP
-0.2
MLOGP
-0.18
XLogP3
-0.6
Consensus LogP
-0.33
Log S (ESOL)
-0.69
Class (ESOL)
Very soluble
Log S (Ali)
-0.88
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.89
Class (SILICOS-IT)
Very 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)
-3.95
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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