![CAS 1637749-69-9 (11bS)-N-(Diphenylmethyl)-N-(i-propyl)dinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin-4-amine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1637749-69-9.gif)
CAS RN: 1637749-69-9
(11bS)-N-(Diphenylmethyl)-N-(i-propyl)dinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin-4-amine
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS1637749-69-9
- Purity/Analytical Methods: >99.0%
1637749-69-9 / N-benzhydryl-N-propan-2-yl-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine
Basic Information
CAS
1637749-69-9
Multi CAS
No
Molecular Formula
C36H30NO2P
Molecular Weight
539.600000
Exact Mass
539.201416
SMILES
CC(C)N(C(C1=CC=CC=C1)C2=CC=CC=C2)P3OC4=C(C5=CC=CC=C5C=C4)C6=C(O3)C=CC7=CC=CC=C76
InChI
InChI=1S/C36H30NO2P/c1-25(2)37(36(28-15-5-3-6-16-28)29-17-7-4-8-18-29)40-38-32-23-21-26-13-9-11-19-30(26)34(32)35-31-20-12-10-14-27(31)22-24-33(35)39-40/h3-25,36H,1-2H3
InChIKey
KHRFJJFJBQJEHQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
40
Aromatic heavy atom count
35
Fraction Csp3
0.11
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
169.41
TPSA
29.52
LogP / Solubility
WLOGP
10.73
MLOGP
9.49
XLogP3
10.1
Consensus LogP
10.11
Log S (ESOL)
-10.26
Class (ESOL)
Insoluble
Log S (Ali)
-11.73
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.68
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
1.61
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
6
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