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

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Chemoinformaics analysis of Ajmalinimine


Physiochemical Properties
Molecular Weight 410.514 nRot 3
Heavy Atom Molecular Weight 380.274 nRig 26
Exact Molecular Weight 410.221 nRing 7
Solubility: LogS -3.768 nHRing 5
Solubility: LogP 2.356 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 60 No. of Aliphatic Hetero Cycles 5
No. of Heavy Atom 30 No. of Aromatic Carbocycles 1
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 5 No. Saturated Carbocycles 1
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 4
No. of Carbon atom 24 No. of Saturated Rings 5
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 6 APOL 65.4918
nHD 1 BPOL 36.9882
Medicinal Chemistry Properties
QED 0.609
Synth 6.431
Natural Product Likeliness 2.222
NR-PPAR-gamma 0.007
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.18
Pgp-sub 0.99
HIA 0.942
CACO-2 -5.147
Distribution
MDCK 0.0000604
BBB 0.139
PPB 0.628717
VDSS 1.072
Metabolism
FU 0.477423
CYP1A2-inh 0.078
CYP1A2-sub 0.073
CYP2c19-inh 0.089
CYP2c19-sub 0.452
CYP2c9-inh 0.147
CYP2c9-sub 0.108
CYP2d6-inh 0.031
CYP2d6-sub 0.511
CYP3a4-inh 0.545
CYP3a4-sub 0.599
Excretion
CL 5.007
T12 0.375
Toxicity
hERG 0.177
Ames 0.027
ROA 0.169
SkinSen 0.217
Carcinogencity 0.134
EI 0.015
Respiratory 0.871
NR-Aromatase 0.002
Antiviral Prediction
Antiviral Yes
Prediction 0.769898
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