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

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Chemoinformaics analysis of Agrimol F


Physiochemical Properties
Molecular Weight 640.682 nRot 13
Heavy Atom Molecular Weight 600.362 nRig 21
Exact Molecular Weight 640.252 nRing 3
Solubility: LogS -3.165 nHRing 0
Solubility: LogP 6.802 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 86 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 46 No. of Aromatic Carbocycles 3
nHetero 12 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 40 No. of Saturated Hetero Cycles 0
No. of Carbon atom 34 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 93.0757
nHD 7 BPOL 46.2043
Medicinal Chemistry Properties
QED 0.114
Synth 3.489
Natural Product Likeliness 0.803
NR-PPAR-gamma 0.03
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.83
Pgp-sub 0.869
HIA 0.761
CACO-2 -6.258
Distribution
MDCK 0.00000995
BBB 0
PPB 0.964396
VDSS 0.413
Metabolism
FU 0.0338397
CYP1A2-inh 0.027
CYP1A2-sub 0.931
CYP2c19-inh 0.065
CYP2c19-sub 0.074
CYP2c9-inh 0.321
CYP2c9-sub 0.602
CYP2d6-inh 0.002
CYP2d6-sub 0.157
CYP3a4-inh 0.049
CYP3a4-sub 0.188
Excretion
CL 4.558
T12 0.155
Toxicity
hERG 0.136
Ames 0.058
ROA 0.011
SkinSen 0.966
Carcinogencity 0.022
EI 0.904
Respiratory 0.014
NR-Aromatase 0.72
Antiviral Prediction
Antiviral Yes
Prediction 0.886283
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