CAS RN: 528814-26-8
(1R,1’R,2S,2’S)-2,2′-Bis(1,1-dimethylethyl)-2,2′,3,3′-tetrahydro-1,1′-bi-1H-isophosphindole, white to yellowish powder
Product Availability
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2 package records1 with current stock2 grade groups
- Product code: LINR920142
528814-26-8 / (1R)-2-tert-butyl-1-[(1R)-2-tert-butyl-1,3-dihydroisophosphindol-1-yl]-1,3-dihydroisophosphindole
Basic Information
CAS
528814-26-8
Multi CAS
Yes
Molecular Formula
C24H32P2
Molecular Weight
382.500000
Exact Mass
382.197925
InChI
InChI=1S/C24H32P2/c1-23(2,3)25-15-17-11-7-9-13-19(17)21(25)22-20-14-10-8-12-18(20)16-26(22)24(4,5)6/h7-14,21-22H,15-16H2,1-6H3/t21-,22-,25?,26?/m1/s1
InChIKey
HCBRTCFUVLYSKU-URFUVCHWSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.5
Rotatable bonds
1
Molar refractivity
119.12
TPSA
0.0000
LogP / Solubility
WLOGP
8.06
MLOGP
7.11
XLogP3
3.8
Consensus LogP
6.32
Log S (ESOL)
-7.56
Class (ESOL)
Insoluble
Log S (Ali)
-8.51
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.95
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)
0.67
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
