CAS RN: 1231-75-0
(+)-Dehydroabietic acid
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS1231-75-0
- Purity/Analytical Methods: >99.0%
1231-75-0 / (1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
Basic Information
CAS
1231-75-0
Multi CAS
No
Molecular Formula
C20H28O2
Molecular Weight
300.400000
Exact Mass
300.208930
SMILES
CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@H]3CC2)(C)C(=O)O)C
InChI
InChI=1S/C20H28O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22)/t17-,19+,20+/m0/s1
InChIKey
NFWKVWVWBFBAOV-DFQSSKMNSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.65
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
89.29
TPSA
37.3
LogP / Solubility
WLOGP
4.9
MLOGP
4.33
XLogP3
5.6
Consensus LogP
4.94
Log S (ESOL)
-4.86
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.56
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.92
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)
-1.07
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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