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

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Chemoinformaics analysis of Amarolide


Physiochemical Properties
Molecular Weight 364.438 nRot 0
Heavy Atom Molecular Weight 336.214 nRig 23
Exact Molecular Weight 364.189 nRing 4
Solubility: LogS -1.752 nHRing 1
Solubility: LogP 1.594 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 54 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 26 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 1
No. of Carbon atom 20 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 6 APOL 56.8822
nHD 2 BPOL 32.4298
Medicinal Chemistry Properties
QED 0.625
Synth 5.228
Natural Product Likeliness 3.222
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.193
Pgp-sub 0.992
HIA 0.012
CACO-2 -5.063
Distribution
MDCK 0.000113683
BBB 0.849
PPB 0.465159
VDSS 0.877
Metabolism
FU 0.422439
CYP1A2-inh 0.009
CYP1A2-sub 0.357
CYP2c19-inh 0.012
CYP2c19-sub 0.736
CYP2c9-inh 0.004
CYP2c9-sub 0.089
CYP2d6-inh 0.003
CYP2d6-sub 0.101
CYP3a4-inh 0.156
CYP3a4-sub 0.384
Excretion
CL 11.155
T12 0.781
Toxicity
hERG 0.052
Ames 0.02
ROA 0.369
SkinSen 0.106
Carcinogencity 0.313
EI 0.046
Respiratory 0.968
NR-Aromatase 0.006
Antiviral Prediction
Antiviral Yes
Prediction 0.54604
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A database of all the medicinal plants having PAN India presence.
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