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CAS 148016-81-3 Doripenem molecular structure lightbox
CAS RN: 148016-81-3

Doripenem

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6 package records6 with current stock2 grade groups
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Batchno.20250224 100mg In stock Inquiry
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  • Product code: starshine_CAS148016-81-3
  • Purity/Analytical Methods: >99.0%
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148016-81-3 / (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

Standard CAS: 148016-81-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
148016-81-3
Multi CAS
No
Molecular Formula
C15H24N4O6S2
Molecular Weight
420.500000
Exact Mass
420.113727
SMILES
C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@H](NC3)CNS(=O)(=O)N)C(=O)O)[C@@H](C)O
InChI
InChI=1S/C15H24N4O6S2/c1-6-11-10(7(2)20)14(21)19(11)12(15(22)23)13(6)26-9-3-8(17-5-9)4-18-27(16,24)25/h6-11,17-18,20H,3-5H2,1-2H3,(H,22,23)(H2,16,24,25)/t6-,7-,8+,9+,10-,11-/m1/s1
InChIKey
AVAACINZEOAHHE-VFZPANTDSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Fraction Csp3
0.73
Rotatable bonds
7
H-bond acceptors
7
H-bond donors
5
Molar refractivity
98.53
TPSA
162.06

LogP / Solubility

WLOGP
-1.6
MLOGP
-1.38
XLogP3
-3.4
Consensus LogP
-2.13
Log S (ESOL)
-0.98
Class (ESOL)
Very soluble
Log S (Ali)
-1.85
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.9
Class (SILICOS-IT)
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)
-6.42

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5

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