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

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Chemoinformaics analysis of Agrimol D


Physiochemical Properties
Molecular Weight 654.709 nRot 12
Heavy Atom Molecular Weight 612.373 nRig 21
Exact Molecular Weight 654.268 nRing 3
Solubility: LogS -3.452 nHRing 0
Solubility: LogP 6.433 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 89 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 47 No. of Aromatic Carbocycles 3
nHetero 12 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 42 No. of Saturated Hetero Cycles 0
No. of Carbon atom 35 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 96.0793
nHD 7 BPOL 48.2107
Medicinal Chemistry Properties
QED 0.117
Synth 4.076
Natural Product Likeliness 1.037
NR-PPAR-gamma 0.033
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.862
Pgp-sub 0.816
HIA 0.727
CACO-2 -6.22
Distribution
MDCK 0.0000119
BBB 0
PPB 0.985717
VDSS 0.249
Metabolism
FU 0.0268505
CYP1A2-inh 0.029
CYP1A2-sub 0.961
CYP2c19-inh 0.034
CYP2c19-sub 0.177
CYP2c9-inh 0.278
CYP2c9-sub 0.578
CYP2d6-inh 0.001
CYP2d6-sub 0.158
CYP3a4-inh 0.071
CYP3a4-sub 0.782
Excretion
CL 3.585
T12 0.077
Toxicity
hERG 0.051
Ames 0.043
ROA 0.012
SkinSen 0.966
Carcinogencity 0.016
EI 0.902
Respiratory 0.022
NR-Aromatase 0.895
Antiviral Prediction
Antiviral Yes
Prediction 0.84926
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