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CAS 6130-64-9 Procaine penicilline G hydrate molecular structure lightbox
CAS RN: 6130-64-9

Procaine penicilline G hydrate

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3 package records2 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250403 100mg In stock Inquiry
Batchno.20250315 250mg Out of stock Inquiry
Batchno.20260516 25mg In stock Inquiry
  • Product code: starshine_CAS6130-64-9
  • Purity/Analytical Methods: >99.0%
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6130-64-9 / 2-(diethylamino)ethyl 4-aminobenzoate;(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

Standard CAS: 6130-64-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
6130-64-9
Multi CAS
Yes
Molecular Formula
C29H38N4O6S
Molecular Weight
570.700000
Exact Mass
570.251206
InChI
InChI=1S/C16H18N2O4S.C13H20N2O2.H2O/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11;/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);5-8H,3-4,9-10,14H2,1-2H3;1H2/t11-,12+,14-;;/m1../s1
InChIKey
KZDCMKVLEYCGQX-UDPGNSCCSA-N

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
12
Fraction Csp3
0.45
Rotatable bonds
10
H-bond acceptors
8
H-bond donors
3
Molar refractivity
154.73
TPSA
142.27

LogP / Solubility

WLOGP
2.63
MLOGP
2.36
XLogP3
2.63
Consensus LogP
2.54
Log S (ESOL)
-4.6
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.14
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.75
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
Yes
Log Kp (skin permeation)
-4.34

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6

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