CAS RN: 137551-38-3
Poricoic acid A(F)
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS137551-38-3
- Purity/Analytical Methods: >99.0%
137551-38-3 / (2R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid
Basic Information
CAS
137551-38-3
Multi CAS
No
Molecular Formula
C31H46O5
Molecular Weight
498.700000
Exact Mass
498.334525
SMILES
CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3C2=CC[C@H]([C@]3(C)CCC(=O)O)C(=C)C)C)C)O)C(=O)O
InChI
InChI=1S/C31H46O5/c1-18(2)20(5)9-10-21(28(35)36)27-25(32)17-31(8)24-12-11-22(19(3)4)29(6,15-14-26(33)34)23(24)13-16-30(27,31)7/h12-13,18,21-22,25,27,32H,3,5,9-11,14-17H2,1-2,4,6-8H3,(H,33,34)(H,35,36)/t21-,22+,25-,27+,29+,30-,31+/m1/s1
InChIKey
KVAQLXUMUVEKGR-SMFZDKLCSA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Fraction Csp3
0.68
Rotatable bonds
10
H-bond acceptors
3
H-bond donors
3
Molar refractivity
143.35
TPSA
94.83
LogP / Solubility
WLOGP
6.8
MLOGP
6.02
XLogP3
6.4
Consensus LogP
6.41
Log S (ESOL)
-6.55
Class (ESOL)
Insoluble
Log S (Ali)
-8.56
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.74
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.94
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7.5
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