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

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Chemoinformaics analysis of Aegicerin


Physiochemical Properties
Molecular Weight 456.711 nRot 0
Heavy Atom Molecular Weight 408.327 nRig 30
Exact Molecular Weight 456.36 nRing 6
Solubility: LogS -5.383 nHRing 1
Solubility: LogP 5.577 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 81 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 33 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 5
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 1
No. of Carbon atom 30 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 84.5121
nHD 1 BPOL 50.7579
Medicinal Chemistry Properties
QED 0.449
Synth 6.192
Natural Product Likeliness 3.164
NR-PPAR-gamma 0.477
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.305
Pgp-sub 0
HIA 0.013
CACO-2 -5.275
Distribution
MDCK 0.0000168
BBB 0.226
PPB 0.910189
VDSS 1.167
Metabolism
FU 0.0366558
CYP1A2-inh 0.012
CYP1A2-sub 0.721
CYP2c19-inh 0.082
CYP2c19-sub 0.936
CYP2c9-inh 0.245
CYP2c9-sub 0.191
CYP2d6-inh 0.016
CYP2d6-sub 0.269
CYP3a4-inh 0.616
CYP3a4-sub 0.443
Excretion
CL 8.604
T12 0.21
Toxicity
hERG 0.023
Ames 0.004
ROA 0.75
SkinSen 0.114
Carcinogencity 0.066
EI 0.079
Respiratory 0.979
NR-Aromatase 0.718
Antiviral Prediction
Antiviral No
Prediction 0.730212
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