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CAS 193684-74-1 wilforic acid A molecular structure lightbox
CAS RN: 193684-74-1

wilforic acid A

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250626 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS193684-74-1
  • Purity/Analytical Methods: >99.0%
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193684-74-1 / (2R,4aS,6aR,6aR,6bR,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,6b,7,8,13,14,14b-decahydro-1H-picene-2-carboxylic acid

Standard CAS: 193684-74-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
193684-74-1
Multi CAS
No
Molecular Formula
C29H42O4
Molecular Weight
454.600000
Exact Mass
454.308310
SMILES
CC1=C2CC[C@H]3[C@](C2=CC(=C1O)O)(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@](CC5)(C)C(=O)O)C)C)C)C
InChI
InChI=1S/C29H42O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h15,21-22,30-31H,7-14,16H2,1-6H3,(H,32,33)/t21-,22+,25+,26+,27-,28+,29-/m0/s1
InChIKey
NBMIXMLIGPLJPK-KHYSSQCESA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
6
Fraction Csp3
0.76
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
3
Molar refractivity
129.54
TPSA
77.76

LogP / Solubility

WLOGP
6.72
MLOGP
5.95
XLogP3
7.9
Consensus LogP
6.86
Log S (ESOL)
-6.96
Class (ESOL)
Insoluble
Log S (Ali)
-8.14
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.32
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.72

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7

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