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

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Chemoinformaics analysis of Agrimol C


Physiochemical Properties
Molecular Weight 668.736 nRot 15
Heavy Atom Molecular Weight 624.384 nRig 21
Exact Molecular Weight 668.283 nRing 3
Solubility: LogS -3.225 nHRing 0
Solubility: LogP 7.585 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 92 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 48 No. of Aromatic Carbocycles 3
nHetero 12 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 44 No. of Saturated Hetero Cycles 0
No. of Carbon atom 36 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 99.0829
nHD 7 BPOL 50.2171
Medicinal Chemistry Properties
QED 0.088
Synth 3.448
Natural Product Likeliness 0.679
NR-PPAR-gamma 0.037
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.807
Pgp-sub 0.919
HIA 0.763
CACO-2 -6.209
Distribution
MDCK 0.0000106
BBB 0
PPB 0.970483
VDSS 0.416
Metabolism
FU 0.021851
CYP1A2-inh 0.029
CYP1A2-sub 0.925
CYP2c19-inh 0.149
CYP2c19-sub 0.093
CYP2c9-inh 0.308
CYP2c9-sub 0.694
CYP2d6-inh 0.003
CYP2d6-sub 0.166
CYP3a4-inh 0.049
CYP3a4-sub 0.143
Excretion
CL 5.1
T12 0.14
Toxicity
hERG 0.108
Ames 0.063
ROA 0.014
SkinSen 0.97
Carcinogencity 0.02
EI 0.903
Respiratory 0.012
NR-Aromatase 0.753
Antiviral Prediction
Antiviral Yes
Prediction 0.890121
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