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CAS 158081-99-3 CP-105,696 molecular structure lightbox
CAS RN: 158081-99-3

CP-105,696

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250327 10mg In stock Shanghai Inquiry
Batchno.20250330 25mg In stock Shanghai Inquiry
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  • Product code: starshine_CAS158081-99-3
  • Purity/Analytical Methods: >99.0%
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158081-99-3 / 1-[(3S,4R)-4-hydroxy-3-[(4-phenylphenyl)methyl]-3,4-dihydro-2H-chromen-7-yl]cyclopentane-1-carboxylic acid

Standard CAS: 158081-99-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
158081-99-3
Multi CAS
No
Molecular Formula
C28H28O4
Molecular Weight
428.500000
Exact Mass
428.198759
SMILES
C1CCC(C1)(C2=CC3=C(C=C2)[C@@H]([C@H](CO3)CC4=CC=C(C=C4)C5=CC=CC=C5)O)C(=O)O
InChI
InChI=1S/C28H28O4/c29-26-22(16-19-8-10-21(11-9-19)20-6-2-1-3-7-20)18-32-25-17-23(12-13-24(25)26)28(27(30)31)14-4-5-15-28/h1-3,6-13,17,22,26,29H,4-5,14-16,18H2,(H,30,31)/t22-,26+/m0/s1
InChIKey
KMNLXCBYBKHKSK-BKMJKUGQSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
18
Fraction Csp3
0.32
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
123.75
TPSA
66.76

LogP / Solubility

WLOGP
5.53
MLOGP
4.9
XLogP3
5.5
Consensus LogP
5.31
Log S (ESOL)
-6.07
Class (ESOL)
Insoluble
Log S (Ali)
-7.07
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.64
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.4

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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