CAS RN: 110368-33-7
CH 55
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7 package records7 with current stock2 grade groups
- Product code: starshine_CAS110368-33-7
- Purity/Analytical Methods: >99.0%
110368-33-7 / 4-[(E)-3-(3,5-ditert-butylphenyl)-3-oxoprop-1-enyl]benzoic acid
SCHEMBL2307743 | HMS3268H05 | 4-[3-(3,5-ditert-butylphenyl)-3-oxoprop-1-enyl]benzoic acid
Basic Information
CAS
110368-33-7
Multi CAS
Yes
Molecular Formula
C24H28O3
Molecular Weight
364.500000
Exact Mass
364.203845
SMILES
CC(C)(C)C1=CC(=CC(=C1)C(=O)/C=C/C2=CC=C(C=C2)C(=O)O)C(C)(C)C
InChI
InChI=1S/C24H28O3/c1-23(2,3)19-13-18(14-20(15-19)24(4,5)6)21(25)12-9-16-7-10-17(11-8-16)22(26)27/h7-15H,1-6H3,(H,26,27)/b12-9+
InChIKey
FOUVTBKPJRMLPE-FMIVXFBMSA-N
Synonyms
SCHEMBL2307743
HMS3268H05
4-[3-(3,5-ditert-butylphenyl)-3-oxoprop-1-enyl]benzoic acid
NCI60_004718
DB-425316
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
110.61
TPSA
54.37
LogP / Solubility
WLOGP
5.88
MLOGP
5.19
XLogP3
6.6
Consensus LogP
5.89
Log S (ESOL)
-5.87
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.79
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.39
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)
-0.77
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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