![CAS 1384535-76-5 (3aS,7aS)-2-(((2R,4R)-4-(((3aS,7aS)-1,3-diphenyloctahydro-2H-isophosphindol-2-yl)oxy)pentan-2-yl)oxy)-1,3-diphenyloctahydro-1H-benzo[d][1,3,2]diazaphosphole molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1384535-76-5.gif)
CAS RN: 1384535-76-5
(3aS,7aS)-2-(((2R,4R)-4-(((3aS,7aS)-1,3-diphenyloctahydro-2H-isophosphindol-2-yl)oxy)pentan-2-yl)oxy)-1,3-diphenyloctahydro-1H-benzo[d][1,3,2]diazaphosphole
Product Availability
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5 package records0 with current stock1 grade group
- Product code: starshine_CAS1384535-76-5
- Purity/Analytical Methods: >99.0%
1384535-76-5 / (3aS,7aS)-2-[(2R,4R)-4-[[(3aS,7aS)-1,3-diphenyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]oxy]pentan-2-yl]oxy-1,3-diphenyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole
Basic Information
CAS
1384535-76-5
Multi CAS
No
Molecular Formula
C41H50N4O2P2
Molecular Weight
692.800000
Exact Mass
692.340901
SMILES
C[C@H](C[C@@H](C)OP1N([C@H]2CCCC[C@@H]2N1C3=CC=CC=C3)C4=CC=CC=C4)OP5N([C@H]6CCCC[C@@H]6N5C7=CC=CC=C7)C8=CC=CC=C8
InChI
InChI=1S/C41H50N4O2P2/c1-32(46-48-42(34-19-7-3-8-20-34)38-27-15-16-28-39(38)43(48)35-21-9-4-10-22-35)31-33(2)47-49-44(36-23-11-5-12-24-36)40-29-17-18-30-41(40)45(49)37-25-13-6-14-26-37/h3-14,19-26,32-33,38-41H,15-18,27-31H2,1-2H3/t32-,33-,38+,39+,40+,41+/m1/s1
InChIKey
WRCZYHWWUWWAJL-CFLJHLTOSA-N
Computed Properties
Structural Parameters
Heavy atom count
49
Aromatic heavy atom count
24
Fraction Csp3
0.41
Rotatable bonds
10
H-bond acceptors
6
Molar refractivity
207.32
TPSA
31.42
LogP / Solubility
WLOGP
11.32
MLOGP
10.02
XLogP3
11.2
Consensus LogP
10.85
Log S (ESOL)
-10.97
Class (ESOL)
Insoluble
Log S (Ali)
-13.41
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.76
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
1.09
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
9.5
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![CAS 1384619-23-1 1H-1,3,2-Benzodiazaphosphole, 2,2′-[[(1S,3S)-1,3-dimethyl-1,3-propanediyl]bis(oxy)]bis[octahydro-1,3-diphenyl-, (3aS,3’aS,7aS,7’aS)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1384619-23-1.gif)
