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CAS 162585-09-3 DF CEP molecular structure lightbox
CAS RN: 162585-09-3

DF CEP

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Batchno.20250121 25mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS162585-09-3
  • Purity/Analytical Methods: >99.0%
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162585-09-3 / 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,7-dioxo-8H-pyrido[2,3-d]pyrimidin-3-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

Standard CAS: 162585-09-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
162585-09-3
Multi CAS
No
Molecular Formula
C42H48N5O8P
Molecular Weight
781.800000
Exact Mass
781.324051
SMILES
CC(C)N(C(C)C)P(OCCC#N)O[C@H]1C[C@@H](O[C@@H]1COC(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)C4=CC=C(C=C4)OC)N5C=C6C=CC(=O)NC6=NC5=O
InChI
InChI=1S/C42H48N5O8P/c1-28(2)47(29(3)4)56(53-24-10-23-43)55-36-25-39(46-26-30-13-22-38(48)44-40(30)45-41(46)49)54-37(36)27-52-42(31-11-8-7-9-12-31,32-14-18-34(50-5)19-15-32)33-16-20-35(51-6)21-17-33/h7-9,11-22,26,28-29,36-37,39H,10,24-25,27H2,1-6H3,(H,44,45,48,49)/t36-,37+,39+,56?/m0/s1
InChIKey
DSMGBIHVUNIYKC-SBOMZNRISA-N

Computed Properties

Structural Parameters

Heavy atom count
56
Aromatic heavy atom count
28
Fraction Csp3
0.38
Rotatable bonds
17
H-bond acceptors
12
H-bond donors
1
Molar refractivity
213.5
TPSA
150.16

LogP / Solubility

WLOGP
7.06
MLOGP
6.28
XLogP3
5.4
Consensus LogP
6.25
Log S (ESOL)
-8.38
Class (ESOL)
Insoluble
Log S (Ali)
-11.07
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.64
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.48

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7.5

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