CAS RN: 1198786-98-9
INT-777 (R-enantiomer)
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS1198786-98-9
- Purity/Analytical Methods: >99.0%
1198786-98-9 / (2R,4R)-4-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanoic acid
INT-777 R-enantiomer | INT-777 (R-enantiomer) | CHEMBL565278
Basic Information
CAS
1198786-98-9
Multi CAS
Yes
Molecular Formula
C27H46O5
Molecular Weight
450.700000
Exact Mass
450.334525
SMILES
CC[C@@H]1[C@@H]2C[C@@H](CC[C@@]2([C@H]3C[C@@H]([C@]4([C@H]([C@@H]3[C@@H]1O)CC[C@@H]4[C@H](C)C[C@@H](C)C(=O)O)C)O)C)O
InChI
InChI=1S/C27H46O5/c1-6-17-20-12-16(28)9-10-26(20,4)21-13-22(29)27(5)18(14(2)11-15(3)25(31)32)7-8-19(27)23(21)24(17)30/h14-24,28-30H,6-13H2,1-5H3,(H,31,32)/t14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24-,26+,27-/m1/s1
InChIKey
NPBCMXATLRCCLF-VPYPQICLSA-N
Synonyms
INT-777 R-enantiomer
INT-777 (R-enantiomer)
CHEMBL565278
(2R,4R)-4-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanoic acid
S-EMCA R enantiomer
Computed Properties
Structural Parameters
Heavy atom count
32
Fraction Csp3
0.96
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
4
Molar refractivity
123.75
TPSA
97.99
LogP / Solubility
WLOGP
4.33
MLOGP
3.84
XLogP3
4.9
Consensus LogP
4.36
Log S (ESOL)
-5.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.38
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.78
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.39
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
9.5
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