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CAS 131206-15-0 (R)-N-1-PHENYLETHYL-N’-TRIETHOXYSILYLPROPYLUREA molecular structure lightbox
CAS RN: 131206-15-0

(R)-N-1-PHENYLETHYL-N’-TRIETHOXYSILYLPROPYLUREA

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250822 100g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS131206-15-0
  • Purity/Analytical Methods: >99.0%
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131206-15-0 / 1-[(1R)-1-phenylethyl]-3-(3-triethoxysilylpropyl)urea

Standard CAS: 131206-15-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
131206-15-0
Multi CAS
No
Molecular Formula
C18H32N2O4Si
Molecular Weight
368.500000
Exact Mass
368.213134
SMILES
CCO[Si](CCCNC(=O)N[C@H](C)C1=CC=CC=C1)(OCC)OCC
InChI
InChI=1S/C18H32N2O4Si/c1-5-22-25(23-6-2,24-7-3)15-11-14-19-18(21)20-16(4)17-12-9-8-10-13-17/h8-10,12-13,16H,5-7,11,14-15H2,1-4H3,(H2,19,20,21)/t16-/m1/s1
InChIKey
HTHSRWGCXUDZTR-MRXNPFEDSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.61
Rotatable bonds
12
H-bond acceptors
4
H-bond donors
2
Molar refractivity
101.45
TPSA
68.82

LogP / Solubility

WLOGP
3.49
MLOGP
3.09
XLogP3
3.49
Consensus LogP
3.36
Log S (ESOL)
-3.71
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.1
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.39
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.49

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P316, P321, P330, P405, and P501

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