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CAS 137551-39-4 poricoic acid B molecular structure lightbox
CAS RN: 137551-39-4

poricoic acid B

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5 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260518 100mg In stock Shanghai Inquiry
Batchno.20250610 10mg In stock Shanghai Inquiry
Batchno.20250104 250mg Out of stock Inquiry
Batchno.20260626 25mg In stock Shanghai Inquiry
Batchno.20250325 50mg In stock Shanghai Inquiry
  • Product code: starshine_CAS137551-39-4
  • Purity/Analytical Methods: >99.0%
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137551-39-4 / (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-methylhept-5-enoic acid

Standard CAS: 137551-39-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
137551-39-4
Multi CAS
No
Molecular Formula
C30H44O5
Molecular Weight
484.700000
Exact Mass
484.318875
SMILES
CC(=CCC[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)C
InChI
InChI=1S/C30H44O5/c1-18(2)9-8-10-20(27(34)35)26-24(31)17-30(7)23-12-11-21(19(3)4)28(5,15-14-25(32)33)22(23)13-16-29(26,30)6/h9,12-13,20-21,24,26,31H,3,8,10-11,14-17H2,1-2,4-7H3,(H,32,33)(H,34,35)/t20-,21+,24-,26+,28+,29-,30+/m1/s1
InChIKey
NXAZWYWJZDFISF-KXGBKNTBSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Fraction Csp3
0.67
Rotatable bonds
9
H-bond acceptors
3
H-bond donors
3
Molar refractivity
138.8
TPSA
94.83

LogP / Solubility

WLOGP
6.55
MLOGP
5.8
XLogP3
5.9
Consensus LogP
6.08
Log S (ESOL)
-6.38
Class (ESOL)
Insoluble
Log S (Ali)
-8.26
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.33
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)
-1.03

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
6

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