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CAS 107430-66-0 CD1530 molecular structure lightbox
CAS RN: 107430-66-0

CD1530

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  • Product code: starshine_CAS107430-66-0
  • Purity/Analytical Methods: >99.0%
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107430-66-0 / 4-[7-(1-adamantyl)-6-hydroxynaphthalen-2-yl]benzoic acid

CD1530 | RefChem:574936 | 110-854-7

Standard CAS: 107430-66-0 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
107430-66-0
Multi CAS
Yes
Molecular Formula
C27H26O3
Molecular Weight
398.500000
Exact Mass
398.188195
SMILES
C1C2CC3CC1CC(C2)(C3)C4=C(C=C5C=CC(=CC5=C4)C6=CC=C(C=C6)C(=O)O)O
InChI
InChI=1S/C27H26O3/c28-25-12-22-6-5-21(19-1-3-20(4-2-19)26(29)30)10-23(22)11-24(25)27-13-16-7-17(14-27)9-18(8-16)15-27/h1-6,10-12,16-18,28H,7-9,13-15H2,(H,29,30)
InChIKey
VCQGNUWOMLYNNG-UHFFFAOYSA-N
Synonyms
CD1530 RefChem:574936 110-854-7 CD 1530 4-(6-hydroxy-7-tricyclo[3.3.1.13,7]dec-1-yl-2-naphthalenyl)benzoic acid

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
16
Fraction Csp3
0.37
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
117.86
TPSA
57.53

LogP / Solubility

WLOGP
6.38
MLOGP
5.64
XLogP3
7.4
Consensus LogP
6.47
Log S (ESOL)
-6.53
Class (ESOL)
Insoluble
Log S (Ali)
-7.43
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.9
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-0.62

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
8.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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