OSADHI - Online Structural and Analytics based Database for Herbs of India

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Chemoinformaics analysis of Vincamajorine B


Physiochemical Properties
Molecular Weight 322.408 nRot 1
Heavy Atom Molecular Weight 300.232 nRig 24
Exact Molecular Weight 322.168 nRing 5
Solubility: LogS -2.45 nHRing 3
Solubility: LogP 2.407 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 46 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 24 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 3 No. Saturated Carbocycles 1
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 20 No. of Saturated Rings 2
No. of Nitrogen atom 2 No. of Arom Atom 9
No. of Oxygen atom 2 No. of Arom Bond 10
nHA 3 APOL 51.8734
nHD 2 BPOL 25.2186
Medicinal Chemistry Properties
QED 0.792
Synth 5.318
Natural Product Likeliness 1.297
NR-PPAR-gamma 0.011
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.009
HIA 0.012
CACO-2 -4.837
Distribution
MDCK 0.00000681
BBB 0.832
PPB 0.780189
VDSS 3.188
Metabolism
FU 0.183397
CYP1A2-inh 0.209
CYP1A2-sub 0.659
CYP2c19-inh 0.034
CYP2c19-sub 0.785
CYP2c9-inh 0.053
CYP2c9-sub 0.289
CYP2d6-inh 0.754
CYP2d6-sub 0.884
CYP3a4-inh 0.532
CYP3a4-sub 0.871
Excretion
CL 9.663
T12 0.095
Toxicity
hERG 0.031
Ames 0.01
ROA 0.991
SkinSen 0.103
Carcinogencity 0.13
EI 0.011
Respiratory 0.986
NR-Aromatase 0.002
Antiviral Prediction
Antiviral Yes
Prediction 0.684034
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