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CAS 2340171-73-3 19-Hydroxypseudovincadifformine molecular structure lightbox
CAS RN: 2340171-73-3

19-Hydroxypseudovincadifformine

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Batchno.20250408 5mg Out of stock 8-10 business days Inquiry
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2340171-73-3 / methyl (1S,12R,14R,19R)-14-[(1S)-1-hydroxyethyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate

19-Hydroxypseudovincadifformine | orb1991506 | AKOS040735261

Standard CAS: 2340171-73-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2340171-73-3
Multi CAS
No
Molecular Formula
C21H26N2O3
Molecular Weight
354.400000
Exact Mass
354.194343
SMILES
CC(C1CC2CC(=C3C4(C2N(C1)CC4)C5=CC=CC=C5N3)C(=O)OC)O
InChI
InChI=1S/C21H26N2O3/c1-12(24)14-9-13-10-15(20(25)26-2)18-21(7-8-23(11-14)19(13)21)16-5-3-4-6-17(16)22-18/h3-6,12-14,19,22,24H,7-11H2,1-2H3/t12-,13+,14+,19+,21+/m0/s1
InChIKey
OKIZSVMIEMTFNE-YVJWLCSXSA-N
Synonyms
19-Hydroxypseudovincadifformine orb1991506 AKOS040735261 T125260

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
98.66
TPSA
61.8

LogP / Solubility

WLOGP
2.27
MLOGP
2.02
XLogP3
2.4
Consensus LogP
2.23
Log S (ESOL)
-3.51
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.11
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.09
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.27

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
7

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