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CAS 1415636-82-6 (S)-SpiroPAP molecular structure lightbox
CAS RN: 1415636-82-6

(S)-SpiroPAP

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260117 10mg / 50mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1415636-82-6
  • Purity/Analytical Methods: >99.0%
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1415636-82-6 / 4'-bis(3,5-ditert-butylphenyl)phosphanyl-N-(pyridin-2-ylmethyl)-3,3'-spirobi[1,2-dihydroindene]-4-amine

Standard CAS: 1415636-82-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1415636-82-6
Multi CAS
No
Molecular Formula
C51H63N2P
Molecular Weight
735.000000
Exact Mass
734.472887
SMILES
CC(C)(C)C1=CC(=CC(=C1)P(C2=CC=CC3=C2C4(CCC5=C4C(=CC=C5)NCC6=CC=CC=N6)CC3)C7=CC(=CC(=C7)C(C)(C)C)C(C)(C)C)C(C)(C)C
InChI
InChI=1S/C51H63N2P/c1-47(2,3)36-27-37(48(4,5)6)30-41(29-36)54(42-31-38(49(7,8)9)28-39(32-42)50(10,11)12)44-21-16-18-35-23-25-51(46(35)44)24-22-34-17-15-20-43(45(34)51)53-33-40-19-13-14-26-52-40/h13-21,26-32,53H,22-25,33H2,1-12H3/t51-/m0/s1
InChIKey
NVZSJGBGNHNBSQ-XHIZWQFQSA-N

Computed Properties

Structural Parameters

Heavy atom count
54
Aromatic heavy atom count
30
Fraction Csp3
0.43
Rotatable bonds
6
H-bond acceptors
2
H-bond donors
1
Molar refractivity
235.38
TPSA
24.92

LogP / Solubility

WLOGP
11.82
MLOGP
10.47
XLogP3
14.6
Consensus LogP
12.3
Log S (ESOL)
-11.86
Class (ESOL)
Insoluble
Log S (Ali)
-14.12
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.97
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)
1.19

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
7.5

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