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CAS 1401419-85-9 Pterisolic acid A molecular structure lightbox
CAS RN: 1401419-85-9

Pterisolic acid A

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251021 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1401419-85-9
  • Purity/Analytical Methods: >99.0%
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1401419-85-9 / (1R,3S,4S,5R,9R,13S)-3,13-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylic acid

Standard CAS: 1401419-85-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1401419-85-9
Multi CAS
No
Molecular Formula
C20H26O5
Molecular Weight
346.400000
Exact Mass
346.178024
SMILES
C[C@@]12CCC[C@@]([C@H]1[C@H](C[C@]34C2=CC[C@](C3)(C(=C)C4=O)O)O)(C)C(=O)O
InChI
InChI=1S/C20H26O5/c1-11-15(22)19-9-12(21)14-17(2,6-4-7-18(14,3)16(23)24)13(19)5-8-20(11,25)10-19/h5,12,14,21,25H,1,4,6-10H2,2-3H3,(H,23,24)/t12-,14-,17-,18+,19+,20-/m0/s1
InChIKey
QHDAFFWLZDOSSY-ZQWMEVDHSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Fraction Csp3
0.7
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
3
Molar refractivity
90.66
TPSA
94.83

LogP / Solubility

WLOGP
2.22
MLOGP
1.98
XLogP3
1.4
Consensus LogP
1.87
Log S (ESOL)
-3.32
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.01
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-3.88
Class (SILICOS-IT)
Poorly 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)
-3.25

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
9

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