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CAS 188112-75-6 D-hydroxyphenylglycylamoxicillin) molecular structure lightbox
CAS RN: 188112-75-6

D-hydroxyphenylglycylamoxicillin)

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Batchno.20250124 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS188112-75-6
  • Purity/Analytical Methods: >99.0%
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188112-75-6 / (2S,5R,6R)-6-[[(2R)-2-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

Standard CAS: 188112-75-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
188112-75-6
Multi CAS
No
Molecular Formula
C24H26N4O7S
Molecular Weight
514.600000
Exact Mass
514.152220
SMILES
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)NC(=O)[C@@H](C4=CC=C(C=C4)O)N)C(=O)O)C
InChI
InChI=1S/C24H26N4O7S/c1-24(2)18(23(34)35)28-21(33)17(22(28)36-24)27-20(32)16(12-5-9-14(30)10-6-12)26-19(31)15(25)11-3-7-13(29)8-4-11/h3-10,15-18,22,29-30H,25H2,1-2H3,(H,26,31)(H,27,32)(H,34,35)/t15-,16-,17-,18+,22-/m1/s1
InChIKey
IWGQIIQKNORCPQ-OSAVLUCMSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
7
H-bond acceptors
8
H-bond donors
6
Molar refractivity
129.68
TPSA
182.29

LogP / Solubility

WLOGP
0.59
MLOGP
0.55
XLogP3
-1.3
Consensus LogP
-0.05
Log S (ESOL)
-3.18
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.2
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.33
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.44

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
7

Safety & Transport

Pictogram(s)
Irritant Health Hazard
Signal
Danger
GHS Hazard Statements
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin] H334 (100%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]
Precautionary Statement Codes
P233, P260, P261, P271, P272, P280, P284, P302+P352, P304+P340, P321, P333+P317, P342+P316, P362+P364, P403, and P501

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