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

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Chemoinformaics analysis of Ajmalicidine


Physiochemical Properties
Molecular Weight 370.449 nRot 0
Heavy Atom Molecular Weight 344.241 nRig 26
Exact Molecular Weight 370.189 nRing 5
Solubility: LogS -4.022 nHRing 4
Solubility: LogP 3.409 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 53 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 27 No. of Aromatic Carbocycles 1
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 2
No. of Carbon atom 21 No. of Saturated Rings 2
No. of Nitrogen atom 2 No. of Arom Atom 9
No. of Oxygen atom 4 No. of Arom Bond 10
nHA 6 APOL 57.8146
nHD 1 BPOL 33.8434
Medicinal Chemistry Properties
QED 0.773
Synth 4.228
Natural Product Likeliness 0.894
NR-PPAR-gamma 0.015
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.309
Pgp-sub 0.989
HIA 0.005
CACO-2 -4.771
Distribution
MDCK 0.0000519
BBB 0.669
PPB 0.888249
VDSS 1.794
Metabolism
FU 0.107317
CYP1A2-inh 0.082
CYP1A2-sub 0.843
CYP2c19-inh 0.089
CYP2c19-sub 0.956
CYP2c9-inh 0.07
CYP2c9-sub 0.334
CYP2d6-inh 0.044
CYP2d6-sub 0.788
CYP3a4-inh 0.058
CYP3a4-sub 0.927
Excretion
CL 7.455
T12 0.729
Toxicity
hERG 0.597
Ames 0.819
ROA 0.924
SkinSen 0.076
Carcinogencity 0.89
EI 0.01
Respiratory 0.896
NR-Aromatase 0.341
Antiviral Prediction
Antiviral Yes
Prediction 0.573248
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