CAS RN: 380610-27-5
Pertuzumab
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS380610-27-5
- Purity/Analytical Methods: >99.0%
380610-27-5 / (2R,3S)-1-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol
Basic Information
CAS
380610-27-5
Multi CAS
No
Molecular Formula
C17H27NO2
Molecular Weight
277.400000
Exact Mass
277.204179
InChI
InChI=1S/C17H27NO2/c1-11(2)18-13(4)16(19)10-20-17-9-8-12(3)14-6-5-7-15(14)17/h8-9,11,13,16,18-19H,5-7,10H2,1-4H3/t13-,16-/m0/s1
InChIKey
VFIDUCMKNJIJTO-BBRMVZONSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.65
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
2
Molar refractivity
82.44
TPSA
41.49
LogP / Solubility
WLOGP
2.61
MLOGP
2.31
XLogP3
3.3
Consensus LogP
2.74
Log S (ESOL)
-3.03
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.72
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.35
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.56
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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![CAS 380610-92-4 Carbamic acid, [(1R)-1-(3-bromophenyl)-2-hydroxyethyl]-, 1,1-dimethylethyl ester (9CI) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/380610-92-4.gif)
