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CAS 2055155-78-5 Jinflexin D molecular structure lightbox
CAS RN: 2055155-78-5

Jinflexin D

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250427 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS2055155-78-5
  • Purity/Analytical Methods: >99.0%
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2055155-78-5 / (9S)-9-(7-hydroxy-2,8-dimethylphenanthren-3-yl)-4,7-dimethyl-5,6,9,10-tetrahydrobenzo[c]phenanthrene-3,8-diol

Standard CAS: 2055155-78-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2055155-78-5
Multi CAS
No
Molecular Formula
C36H32O3
Molecular Weight
512.600000
Exact Mass
512.235145
SMILES
CC1=CC2=C(C=C1[C@@H]3CC=CC4=C5C(=C(C(=C34)O)C)CCC6=C5C=CC(=C6C)O)C7=C(C=C2)C(=C(C=C7)O)C
InChI
InChI=1S/C36H32O3/c1-18-16-22-8-9-23-19(2)32(37)14-12-26(23)31(22)17-30(18)27-6-5-7-29-34-25(21(4)36(39)35(27)29)11-10-24-20(3)33(38)15-13-28(24)34/h5,7-9,12-17,27,37-39H,6,10-11H2,1-4H3/t27-/m0/s1
InChIKey
MPGAYVJJNKGBPE-MHZLTWQESA-N

Computed Properties

Structural Parameters

Heavy atom count
39
Aromatic heavy atom count
26
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
3
Molar refractivity
160.18
TPSA
60.69

LogP / Solubility

WLOGP
8.66
MLOGP
7.66
XLogP3
9.3
Consensus LogP
8.54
Log S (ESOL)
-8.9
Class (ESOL)
Insoluble
Log S (Ali)
-10.01
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.3
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.3

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5

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