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

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Chemoinformaics analysis of Agrimol A


Physiochemical Properties
Molecular Weight 682.763 nRot 13
Heavy Atom Molecular Weight 636.395 nRig 21
Exact Molecular Weight 682.299 nRing 3
Solubility: LogS -3.706 nHRing 0
Solubility: LogP 6.944 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 95 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 49 No. of Aromatic Carbocycles 3
nHetero 12 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 0
No. of Carbon atom 37 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 18
No. of Oxygen atom 12 No. of Arom Bond 18
nHA 12 APOL 102.086
nHD 7 BPOL 52.2235
Medicinal Chemistry Properties
QED 0.098
Synth 4.075
Natural Product Likeliness 0.906
NR-PPAR-gamma 0.03
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.853
Pgp-sub 0.798
HIA 0.754
CACO-2 -6.163
Distribution
MDCK 0.0000128
BBB 0
PPB 1.0047
VDSS 0.227
Metabolism
FU 0.0154512
CYP1A2-inh 0.03
CYP1A2-sub 0.964
CYP2c19-inh 0.039
CYP2c19-sub 0.365
CYP2c9-inh 0.248
CYP2c9-sub 0.638
CYP2d6-inh 0.002
CYP2d6-sub 0.165
CYP3a4-inh 0.08
CYP3a4-sub 0.827
Excretion
CL 3.521
T12 0.046
Toxicity
hERG 0.018
Ames 0.041
ROA 0.013
SkinSen 0.969
Carcinogencity 0.014
EI 0.899
Respiratory 0.025
NR-Aromatase 0.954
Antiviral Prediction
Antiviral Yes
Prediction 0.883749
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