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CAS 148380-57-8 5-HYDROXYMETHYL-DU CEP molecular structure lightbox
CAS RN: 148380-57-8

5-HYDROXYMETHYL-DU CEP

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250519 25mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS148380-57-8
  • Purity/Analytical Methods: >99.0%
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148380-57-8 / [1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl acetate

Standard CAS: 148380-57-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
148380-57-8
Multi CAS
No
Molecular Formula
C42H51N4O10P
Molecular Weight
802.800000
Exact Mass
802.334281
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=C(C(=O)NC5=O)COC(=O)C
InChI
InChI=1S/C42H51N4O10P/c1-28(2)46(29(3)4)57(54-23-11-22-43)56-37-24-39(45-25-31(26-52-30(5)47)40(48)44-41(45)49)55-38(37)27-53-42(32-12-9-8-10-13-32,33-14-18-35(50-6)19-15-33)34-16-20-36(51-7)21-17-34/h8-10,12-21,25,28-29,37-39H,11,23-24,26-27H2,1-7H3,(H,44,48,49)/t37-,38+,39+,57?/m0/s1
InChIKey
AXYURRDNKSOJAQ-FYJGSNHZSA-N

Computed Properties

Structural Parameters

Heavy atom count
57
Aromatic heavy atom count
24
Fraction Csp3
0.43
Rotatable bonds
19
H-bond acceptors
13
H-bond donors
1
Molar refractivity
213.67
TPSA
163.57

LogP / Solubility

WLOGP
6.57
MLOGP
5.86
XLogP3
5
Consensus LogP
5.81
Log S (ESOL)
-8.02
Class (ESOL)
Insoluble
Log S (Ali)
-10.89
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.62
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)
-2.95

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

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