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

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Chemoinformaics analysis of ACORAMONE


Physiochemical Properties
Molecular Weight 224.256 nRot 5
Heavy Atom Molecular Weight 208.128 nRig 7
Exact Molecular Weight 224.105 nRing 1
Solubility: LogS -2.168 nHRing 0
Solubility: LogP 1.212 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 32 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 4 APOL 33.9167
nHD 0 BPOL 22.1273
Medicinal Chemistry Properties
QED 0.765
Synth 1.84
Natural Product Likeliness 0.329
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.002
Pgp-sub 0.025
HIA 0.006
CACO-2 -4.54
Distribution
MDCK 0.0000214
BBB 0.916
PPB 0.605138
VDSS 0.82
Metabolism
FU 0.194421
CYP1A2-inh 0.367
CYP1A2-sub 0.943
CYP2c19-inh 0.298
CYP2c19-sub 0.927
CYP2c9-inh 0.035
CYP2c9-sub 0.778
CYP2d6-inh 0.015
CYP2d6-sub 0.916
CYP3a4-inh 0.045
CYP3a4-sub 0.678
Excretion
CL 10.395
T12 0.831
Toxicity
hERG 0.048
Ames 0.022
ROA 0.08
SkinSen 0.204
Carcinogencity 0.042
EI 0.362
Respiratory 0.051
NR-Aromatase 0.273
Antiviral Prediction
Antiviral No
Prediction 0.632413
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A database of all the medicinal plants having PAN India presence.
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