CAS RN: 22260-51-1
Bromocriptine mesylate
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS22260-51-1
- Purity/Analytical Methods: >99.0%
22260-51-1 / (6aR,9R)-5-bromo-N-[(1S,2S,4R,7S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;methanesulfonic acid
Basic Information
CAS
22260-51-1
Multi CAS
No
Molecular Formula
C33H44BrN5O8S
Molecular Weight
750.700000
Exact Mass
749.209400
SMILES
CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=C(NC7=CC=CC(=C67)C5=C4)Br)C)O.CS(=O)(=O)O
InChI
InChI=1S/C32H40BrN5O5.CH4O3S/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18;1-5(2,3)4/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39);1H3,(H,2,3,4)/t18-,23-,24+,25+,31-,32+;/m1./s1
InChIKey
NOJMTMIRQRDZMT-GSPXQYRGSA-N
Computed Properties
Structural Parameters
Heavy atom count
48
Aromatic heavy atom count
9
Fraction Csp3
0.61
Rotatable bonds
5
H-bond acceptors
8
H-bond donors
4
Molar refractivity
181.63
TPSA
172.58
LogP / Solubility
WLOGP
2.7
MLOGP
2.44
XLogP3
2.7
Consensus LogP
2.61
Log S (ESOL)
-6
Class (ESOL)
Insoluble
Log S (Ali)
-7.66
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.38
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-5.38
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
9
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