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CAS 194025-76-8 regeol A molecular structure lightbox
CAS RN: 194025-76-8

regeol A

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Batchno.20260614 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS194025-76-8
  • Purity/Analytical Methods: >99.0%
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194025-76-8 / (2R,4S,4aR,6aR,6aR,6bR,14aS,14bS)-4,10,11-trihydroxy-2,4a,6a,6a,9,14a-hexamethyl-2,4,5,6,6b,7,8,13,14,14b-decahydro-1H-picen-3-one

Standard CAS: 194025-76-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
194025-76-8
Multi CAS
No
Molecular Formula
C28H40O4
Molecular Weight
440.600000
Exact Mass
440.292660
SMILES
C[C@@H]1C[C@@H]2[C@@](CC[C@]3([C@]2(CC[C@@]4([C@@H]3CCC5=C(C(=C(C=C54)O)O)C)C)C)C)([C@@H](C1=O)O)C
InChI
InChI=1S/C28H40O4/c1-15-13-21-26(4,24(32)22(15)30)10-12-27(5)20-8-7-17-16(2)23(31)19(29)14-18(17)25(20,3)9-11-28(21,27)6/h14-15,20-21,24,29,31-32H,7-13H2,1-6H3/t15-,20+,21-,24-,25+,26-,27-,28+/m1/s1
InChIKey
FKARAOWYAAUAFW-MGRBCSRPSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
6
Fraction Csp3
0.75
H-bond acceptors
4
H-bond donors
3
Molar refractivity
124.75
TPSA
77.76

LogP / Solubility

WLOGP
5.42
MLOGP
4.8
XLogP3
6.6
Consensus LogP
5.61
Log S (ESOL)
-6.12
Class (ESOL)
Insoluble
Log S (Ali)
-7.09
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.02
Class (SILICOS-IT)
Insoluble

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
Yes
Log Kp (skin permeation)
-1.56

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7.5

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