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CAS 514814-49-4 Hydrocinnamate molecular structure lightbox
CAS RN: 514814-49-4

Hydrocinnamate

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2 package records0 with current stock2 grade groups
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Batchno.20251128 1mg / 5mg / 25mg Out of stock 8-10 business days Inquiry
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  • Product code: starshine_CAS514814-49-4
  • Purity/Analytical Methods: >99.0%
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514814-49-4 / N-[(3S,9S,12S,15R,18S)-15-(cyclohexylmethyl)-9-[3-(diaminomethylideneamino)propyl]-12-(1H-indol-3-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-3-yl]-3-phenylpropanamide

Standard CAS: 514814-49-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
514814-49-4
Multi CAS
Yes
Molecular Formula
C45H62N10O6
Molecular Weight
839.000000
Exact Mass
838.485380
InChI
InChI=1S/C45H62N10O6/c46-45(47)49-24-9-18-34-40(57)48-23-10-19-35(51-39(56)22-21-29-12-3-1-4-13-29)44(61)55-25-11-20-38(55)43(60)54-36(26-30-14-5-2-6-15-30)41(58)53-37(42(59)52-34)27-31-28-50-33-17-8-7-16-32(31)33/h1,3-4,7-8,12-13,16-17,28,30,34-38,50H,2,5-6,9-11,14-15,18-27H2,(H,48,57)(H,51,56)(H,52,59)(H,53,58)(H,54,60)(H4,46,47,49)/t34-,35-,36+,37-,38-/m0/s1
InChIKey
VATFHFJULBPYLM-ILOBPARPSA-N

Computed Properties

Structural Parameters

Heavy atom count
61
Aromatic heavy atom count
15
Fraction Csp3
0.53
Rotatable bonds
12
H-bond acceptors
7
H-bond donors
8
Molar refractivity
232.57
TPSA
246

LogP / Solubility

WLOGP
2.21
MLOGP
2.02
XLogP3
3.8
Consensus LogP
2.68
Log S (ESOL)
-5.82
Class (ESOL)
Slightly soluble
Log S (Ali)
-8.03
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.39
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.27

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
9.5

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