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CAS 3650-43-9 COSTIC ACID molecular structure lightbox
CAS RN: 3650-43-9

COSTIC ACID

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  • Product code: starshine_CAS3650-43-9
  • Purity/Analytical Methods: >99.0%
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3650-43-9 / 2-[(2R,4aR,8aS)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid

Standard CAS: 3650-43-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
3650-43-9
Multi CAS
Yes
Molecular Formula
C15H22O2
Molecular Weight
234.330000
Exact Mass
234.161980
InChI
InChI=1S/C15H22O2/c1-10-5-4-7-15(3)8-6-12(9-13(10)15)11(2)14(16)17/h12-13H,1-2,4-9H2,3H3,(H,16,17)/t12-,13+,15-/m1/s1
InChIKey
UJQGVDNQDFTTLZ-VNHYZAJKSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.67
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
68.7
TPSA
37.3

LogP / Solubility

WLOGP
3.79
MLOGP
3.34
XLogP3
4.1
Consensus LogP
3.74
Log S (ESOL)
-3.55
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.22
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.57
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.46

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

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