CAS RN: 80751-65-1
(+/-)-6-CHLORO-7,8-DIHYDROXY-3-ALLYL-1-PHENYL-2,3,4,5-TETRAHYDRO-1H-3-BENZAZEPINE HYDROBROMIDE
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS80751-65-1
- Purity/Analytical Methods: >99.0%
80751-65-1 / 9-chloro-5-phenyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol
Basic Information
CAS
80751-65-1
Multi CAS
Yes
Molecular Formula
C19H20CLNO2
Molecular Weight
329.800000
Exact Mass
329.118257
InChI
InChI=1S/C19H20ClNO2/c1-2-9-21-10-8-14-15(11-17(22)19(23)18(14)20)16(12-21)13-6-4-3-5-7-13/h2-7,11,16,22-23H,1,8-10,12H2
InChIKey
HJWHHQIVUHOBQN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.26
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
93.41
TPSA
43.7
LogP / Solubility
WLOGP
3.93
MLOGP
3.47
XLogP3
3.9
Consensus LogP
3.77
Log S (ESOL)
-4.55
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.1
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.42
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.94
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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