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

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Chemoinformaics analysis of Clavolonine


Physiochemical Properties
Molecular Weight 263.381 nRot 0
Heavy Atom Molecular Weight 238.181 nRig 20
Exact Molecular Weight 263.189 nRing 4
Solubility: LogS -1.856 nHRing 2
Solubility: LogP 1.41 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 2
Atoms Count 44 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 2
No. of Hydrogen atom 25 No. of Saturated Hetero Cycles 2
No. of Carbon atom 16 No. of Saturated Rings 4
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 3 APOL 46.0938
nHD 1 BPOL 27.6582
Medicinal Chemistry Properties
QED 0.725
Synth 5.637
Natural Product Likeliness 2.399
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.011
HIA 0.112
CACO-2 -4.714
Distribution
MDCK 0.00000806
BBB 0.914
PPB 0.211506
VDSS 3.051
Metabolism
FU 0.73738
CYP1A2-inh 0.024
CYP1A2-sub 0.332
CYP2c19-inh 0.025
CYP2c19-sub 0.9
CYP2c9-inh 0.013
CYP2c9-sub 0.095
CYP2d6-inh 0.045
CYP2d6-sub 0.76
CYP3a4-inh 0.022
CYP3a4-sub 0.658
Excretion
CL 20.076
T12 0.274
Toxicity
hERG 0.023
Ames 0.031
ROA 0.549
SkinSen 0.093
Carcinogencity 0.456
EI 0.012
Respiratory 0.882
NR-Aromatase 0.005
Antiviral Prediction
Antiviral Yes
Prediction 0.578996
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A database of all the medicinal plants having PAN India presence.
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