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CAS 86307-44-0 pre-Calcitriol PTAD Adduct molecular structure lightbox
CAS RN: 86307-44-0

pre-Calcitriol PTAD Adduct

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250618 1mg / 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS86307-44-0
  • Purity/Analytical Methods: >99.0%
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86307-44-0 / (1R,7S,10R,13R,14R)-7-[(3S,5R)-3,5-dihydroxy-2-methylcyclohexen-1-yl]-13-[(2R)-6-hydroxy-6-methylheptan-2-yl]-14-methyl-4-phenyl-2,4,6-triazatetracyclo[7.7.0.02,6.010,14]hexadec-8-ene-3,5-dione

Standard CAS: 86307-44-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
86307-44-0
Multi CAS
Yes
Molecular Formula
C35H49N3O5
Molecular Weight
591.800000
Exact Mass
591.367222
InChI
InChI=1S/C35H49N3O5/c1-21(10-9-16-34(3,4)43)27-13-14-28-26-20-30(25-18-24(39)19-31(40)22(25)2)38-33(42)36(23-11-7-6-8-12-23)32(41)37(38)29(26)15-17-35(27,28)5/h6-8,11-12,20-21,24,27-31,39-40,43H,9-10,13-19H2,1-5H3/t21-,24-,27-,28+,29-,30+,31+,35-/m1/s1
InChIKey
AYDPRRXRNSGAGP-ZBKKTSFSSA-N

Computed Properties

Structural Parameters

Heavy atom count
43
Aromatic heavy atom count
11
Fraction Csp3
0.66
Rotatable bonds
7
H-bond acceptors
8
H-bond donors
3
Molar refractivity
167.26
TPSA
109.62

LogP / Solubility

WLOGP
5.06
MLOGP
4.5
XLogP3
4.4
Consensus LogP
4.65
Log S (ESOL)
-6.42
Class (ESOL)
Insoluble
Log S (Ali)
-8.07
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.55
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.74

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
9.5

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