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CAS 1691249-45-2 Zanubrutinib molecular structure lightbox
CAS RN: 1691249-45-2

Zanubrutinib

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  • Product code: starshine_CAS1691249-45-2
  • Purity/Analytical Methods: >99.0%
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1691249-45-2 / (7S)-2-(4-phenoxyphenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

Standard CAS: 1691249-45-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1691249-45-2
Multi CAS
No
Molecular Formula
C27H29N5O3
Molecular Weight
471.500000
Exact Mass
471.227040
SMILES
C=CC(=O)N1CCC(CC1)[C@@H]2CCNC3=C(C(=NN23)C4=CC=C(C=C4)OC5=CC=CC=C5)C(=O)N
InChI
InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
InChIKey
RNOAOAWBMHREKO-QFIPXVFZSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
17
Fraction Csp3
0.3
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
2
Molar refractivity
134.34
TPSA
102.48

LogP / Solubility

WLOGP
4.22
MLOGP
3.75
XLogP3
3.5
Consensus LogP
3.82
Log S (ESOL)
-5.39
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.48
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.95
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)
-2.6

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

Safety & Transport

Pictogram(s)
Health Hazard
Signal
Danger
GHS Hazard Statements
H360 (100%): May damage fertility or the unborn child [Danger Reproductive toxicity] H360D (100%): May damage the unborn child [Danger Reproductive toxicity]
Precautionary Statement Codes
P203, P280, P318, P405, and P501

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