CAS RN: 2998-57-4
Estramustine
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6 package records6 with current stock1 grade group
- Product code: starshine_CAS2998-57-4
- Purity/Analytical Methods: >99.0%
2998-57-4 / (17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) N,N-bis(2-chloroethyl)carbamate
Basic Information
CAS
2998-57-4
Multi CAS
Yes
Molecular Formula
C23H31CL2NO3
Molecular Weight
440.400000
Exact Mass
439.168099
InChI
InChI=1S/C23H31Cl2NO3/c1-23-9-8-18-17-5-3-16(29-22(28)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)27/h3,5,14,18-21,27H,2,4,6-13H2,1H3
InChIKey
FRPJXPJMRWBBIH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
6
Fraction Csp3
0.7
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
116.1
TPSA
49.77
LogP / Solubility
WLOGP
5.18
MLOGP
4.59
XLogP3
4
Consensus LogP
4.59
Log S (ESOL)
-5.66
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.91
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.42
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.73
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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