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CAS 37661-08-8 BACAMPICILLIN HYDROCHLORIDE molecular structure lightbox
CAS RN: 37661-08-8

BACAMPICILLIN HYDROCHLORIDE

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Batchno.20250707 50mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS37661-08-8
  • Purity/Analytical Methods: >99.0%
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37661-08-8 / 1-ethoxycarbonyloxyethyl (2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrochloride

Standard CAS: 37661-08-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
37661-08-8
Multi CAS
Yes
Molecular Formula
C21H28CLN3O7S
Molecular Weight
502.000000
Exact Mass
501.133649
InChI
InChI=1S/C21H27N3O7S.ClH/c1-5-29-20(28)31-11(2)30-19(27)15-21(3,4)32-18-14(17(26)24(15)18)23-16(25)13(22)12-9-7-6-8-10-12;/h6-11,13-15,18H,5,22H2,1-4H3,(H,23,25);1H/t11?,13-,14-,15+,18-;/m1./s1
InChIKey
IWVTXAGTHUECPN-ANBBSHPLSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
6
Fraction Csp3
0.52
Rotatable bonds
7
H-bond acceptors
9
H-bond donors
2
Molar refractivity
122.3
TPSA
137.26

LogP / Solubility

WLOGP
1.72
MLOGP
1.55
XLogP3
1.72
Consensus LogP
1.66
Log S (ESOL)
-3.71
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.92
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.19
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.56

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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