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

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Chemoinformaics analysis of Aristolodione


Physiochemical Properties
Molecular Weight 307.305 nRot 1
Heavy Atom Molecular Weight 294.201 nRig 22
Exact Molecular Weight 307.084 nRing 4
Solubility: LogS -6.708 nHRing 1
Solubility: LogP 3.135 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 36 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 23 No. of Aromatic Carbocycles 3
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 13 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 14
No. of Oxygen atom 4 No. of Arom Bond 16
nHA 4 APOL 43.0363
nHD 1 BPOL 18.2237
Medicinal Chemistry Properties
QED 0.554
Synth 2.643
Natural Product Likeliness 1.142
NR-PPAR-gamma 0.95
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.018
Pgp-sub 0.002
HIA 0.012
CACO-2 -4.842
Distribution
MDCK 0.0000284
BBB 0.085
PPB 0.919057
VDSS 0.496
Metabolism
FU 0.0896319
CYP1A2-inh 0.975
CYP1A2-sub 0.896
CYP2c19-inh 0.446
CYP2c19-sub 0.32
CYP2c9-inh 0.703
CYP2c9-sub 0.869
CYP2d6-inh 0.676
CYP2d6-sub 0.324
CYP3a4-inh 0.496
CYP3a4-sub 0.163
Excretion
CL 0.659
T12 0.319
Toxicity
hERG 0.017
Ames 0.779
ROA 0.122
SkinSen 0.88
Carcinogencity 0.697
EI 0.921
Respiratory 0.201
NR-Aromatase 0.804
Antiviral Prediction
Antiviral Yes
Prediction 0.703927
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