[email protected]
CAS 159878-01-0 (R)-Phenylmethyl [3-chloro-2-oxo-1-[(phenylthio)methyl]-propyl]carbamate molecular structure lightbox
CAS RN: 159878-01-0

(R)-Phenylmethyl [3-chloro-2-oxo-1-[(phenylthio)methyl]-propyl]carbamate

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251210 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS159878-01-0
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

159878-01-0 / benzyl N-[(2R)-4-chloro-3-oxo-1-phenylsulfanylbutan-2-yl]carbamate

Standard CAS: 159878-01-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
159878-01-0
Multi CAS
No
Molecular Formula
C18H18ClNO3S
Molecular Weight
363.900000
Exact Mass
363.069592
SMILES
C1=CC=C(C=C1)COC(=O)N[C@@H](CSC2=CC=CC=C2)C(=O)CCl
InChI
InChI=1S/C18H18ClNO3S/c19-11-17(21)16(13-24-15-9-5-2-6-10-15)20-18(22)23-12-14-7-3-1-4-8-14/h1-10,16H,11-13H2,(H,20,22)/t16-/m0/s1
InChIKey
GHOXYLYITXKSDS-INIZCTEOSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.22
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
1
Molar refractivity
96.44
TPSA
55.4

LogP / Solubility

WLOGP
3.88
MLOGP
3.44
XLogP3
4.1
Consensus LogP
3.81
Log S (ESOL)
-4.38
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.35
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.21
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.18

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

Customers Also Viewed

Get In Touch

Contact Us