CAS RN: 827022-32-2
PD 0332991 HCl
Product Availability
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7 package records4 with current stock3 grade groups
- Product code: starshine_CAS827022-32-2
- Purity/Analytical Methods: >99.0%
827022-32-2 / 6-acetyl-8-cyclopentyl-5-methyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrido[2,3-d]pyrimidin-7-one;hydrochloride
Basic Information
CAS
827022-32-2
Multi CAS
Yes
Molecular Formula
C24H30CLN7O2
Molecular Weight
484.000000
Exact Mass
483.214951
InChI
InChI=1S/C24H29N7O2.ClH/c1-15-19-14-27-24(28-20-8-7-18(13-26-20)30-11-9-25-10-12-30)29-22(19)31(17-5-3-4-6-17)23(33)21(15)16(2)32;/h7-8,13-14,17,25H,3-6,9-12H2,1-2H3,(H,26,27,28,29);1H
InChIKey
STEQOHNDWONVIF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
16
Fraction Csp3
0.46
Rotatable bonds
5
H-bond acceptors
9
H-bond donors
2
Molar refractivity
135.89
TPSA
105.04
LogP / Solubility
WLOGP
3.39
MLOGP
3.02
XLogP3
3.39
Consensus LogP
3.27
Log S (ESOL)
-4.99
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.97
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.22
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.27
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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