CAS RN: 251303-04-5
Ertiprotafib
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS251303-04-5
- Purity/Analytical Methods: >99.0%
251303-04-5 / (2R)-2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2,6-dimethylphenoxy]-3-phenylpropanoic acid
Basic Information
CAS
251303-04-5
Multi CAS
No
Molecular Formula
C31H27BrO3S
Molecular Weight
559.500000
Exact Mass
558.086430
SMILES
CC1=CC(=CC(=C1O[C@H](CC2=CC=CC=C2)C(=O)O)C)C3=C4C(=C(SC4=C(C5=CC=CC=C53)Br)C)C
InChI
InChI=1S/C31H27BrO3S/c1-17-14-22(15-18(2)29(17)35-25(31(33)34)16-21-10-6-5-7-11-21)27-23-12-8-9-13-24(23)28(32)30-26(27)19(3)20(4)36-30/h5-15,25H,16H2,1-4H3,(H,33,34)/t25-/m1/s1
InChIKey
FONCZICQWCUXEB-RUZDIDTESA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
25
Fraction Csp3
0.19
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
1
Molar refractivity
153.61
TPSA
46.53
LogP / Solubility
WLOGP
8.79
MLOGP
7.78
XLogP3
9.2
Consensus LogP
8.59
Log S (ESOL)
-8.97
Class (ESOL)
Insoluble
Log S (Ali)
-10.5
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.31
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)
0.11
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5.5
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