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CAS 173075-45-1 GANODERIC ACID DM molecular structure lightbox
CAS RN: 173075-45-1

GANODERIC ACID DM

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Batchno.20260506 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS173075-45-1
  • Purity/Analytical Methods: >99.0%
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173075-45-1 / (E,6R)-2-methyl-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7-dioxo-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid

Standard CAS: 173075-45-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
173075-45-1
Multi CAS
No
Molecular Formula
C30H44O4
Molecular Weight
468.700000
Exact Mass
468.323960
SMILES
C[C@H](CC/C=C(\C)/C(=O)O)[C@H]1CC[C@@]2([C@@]1(CCC3=C2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C
InChI
InChI=1S/C30H44O4/c1-18(9-8-10-19(2)26(33)34)20-11-16-30(7)25-21(12-15-29(20,30)6)28(5)14-13-24(32)27(3,4)23(28)17-22(25)31/h10,18,20,23H,8-9,11-17H2,1-7H3,(H,33,34)/b19-10+/t18-,20-,23+,28-,29-,30+/m1/s1
InChIKey
ZTKZZRIVAYGFSF-PIPDTRPPSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Fraction Csp3
0.77
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
134.23
TPSA
71.44

LogP / Solubility

WLOGP
6.93
MLOGP
6.13
XLogP3
6.4
Consensus LogP
6.49
Log S (ESOL)
-6.78
Class (ESOL)
Insoluble
Log S (Ali)
-8.41
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.06
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)
-0.66

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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