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

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Chemoinformaics analysis of Agrimol B


Physiochemical Properties
Molecular Weight 682.763 nRot 15
Heavy Atom Molecular Weight 636.395 nRig 21
Exact Molecular Weight 682.299 nRing 3
Solubility: LogS -3.355 nHRing 0
Solubility: LogP 7.558 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 0.084
Synth 4.059
Natural Product Likeliness 0.863
NR-PPAR-gamma 0.044
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.845
Pgp-sub 0.905
HIA 0.707
CACO-2 -6.15
Distribution
MDCK 0.0000117
BBB 0
PPB 0.982573
VDSS 0.309
Metabolism
FU 0.0171501
CYP1A2-inh 0.03
CYP1A2-sub 0.937
CYP2c19-inh 0.138
CYP2c19-sub 0.17
CYP2c9-inh 0.285
CYP2c9-sub 0.706
CYP2d6-inh 0.003
CYP2d6-sub 0.166
CYP3a4-inh 0.063
CYP3a4-sub 0.404
Excretion
CL 5.113
T12 0.088
Toxicity
hERG 0.069
Ames 0.052
ROA 0.018
SkinSen 0.969
Carcinogencity 0.017
EI 0.903
Respiratory 0.016
NR-Aromatase 0.844
Antiviral Prediction
Antiviral Yes
Prediction 0.930568
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