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CAS 172377-52-5 Motolimod molecular structure lightbox
CAS RN: 172377-52-5

Motolimod

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5 package records2 with current stock2 grade groups
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Batchno.20250414 10mg Out of stock Inquiry
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  • Product code: starshine_CAS172377-52-5
  • Purity/Analytical Methods: >99.0%
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172377-52-5 / [(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate

Standard CAS: 172377-52-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
172377-52-5
Multi CAS
No
Molecular Formula
C18H25NO4S
Molecular Weight
351.500000
Exact Mass
351.150429
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)OS(=O)(=O)N
InChI
InChI=1S/C18H25NO4S/c1-18-9-8-14-13-5-3-12(23-24(19,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,20H,2,4,6-9H2,1H3,(H2,19,21,22)/t14-,15-,16+,17+,18+/m1/s1
InChIKey
YXYXCSOJKUAPJI-ZBRFXRBCSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
90.8
TPSA
89.62

LogP / Solubility

WLOGP
2.49
MLOGP
2.21
XLogP3
1.9
Consensus LogP
2.2
Log S (ESOL)
-3.64
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.24
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.25
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
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)
-3.1

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Health Hazard
Signal
Danger
GHS Hazard Statements
H351 (100%): Suspected of causing cancer [Warning Carcinogenicity] H360 (96.2%): May damage fertility or the unborn child [Danger Reproductive toxicity] H362 (96.2%): May cause harm to breast-fed children [Reproductive toxicity, effects on or via lactation]
Precautionary Statement Codes
P203, P260, P263, P264, P270, P280, P318, P405, and P501

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